REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vax_1_H DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DAXXXRPYGA KFPRTTIRDD VRIHRQVLDR LGVRQIAAVV GAXMGGMHTL DATA SEQUENCE EWAFFGPEYV RKIVPIATSC RQSGWCAAWF ETQRQCIYDD PKYLDGEYDV DATA SEQUENCE DDQPVRGLET ARKIANLTYK SKPAMDERFH MXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXQPIEAVSS YLRYQAQKFA ASFDANCYIA MTLKFDTHDI DATA SEQUENCE SRGRAGSIPE ALAMITQPAL IICARSDGLY SFDEHVEMGR SIPNSRLCVV DATA SEQUENCE DTNEGHDFFV MEADKVNDAV RGFLDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.466 175.510 -0.073 0.000 1.280 7 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 7 N CB 0.000 38.509 38.487 0.036 0.000 1.341 8 R N 1.642 122.003 120.500 -0.232 0.000 2.189 8 R HA 0.084 5.644 4.340 2.035 0.000 0.223 8 R C 0.704 176.810 176.300 -0.324 0.000 1.092 8 R CA 1.160 57.065 56.100 -0.326 0.000 0.989 8 R CB -0.406 29.626 30.300 -0.445 0.000 0.876 8 R HN 0.320 nan 8.270 nan 0.000 0.457 9 F N 1.648 121.582 119.950 -0.026 0.000 2.128 9 F HA -0.012 5.737 4.527 2.036 0.000 0.295 9 F C 2.712 178.615 175.800 0.171 0.000 1.100 9 F CA 1.393 59.408 58.000 0.025 0.000 1.260 9 F CB -0.414 38.439 39.000 -0.245 0.000 1.009 9 F HN 0.102 nan 8.300 nan 0.000 0.476 10 E N 1.008 121.372 120.200 0.274 0.000 2.077 10 E HA -0.223 5.348 4.350 2.035 0.000 0.193 10 E C 2.316 178.979 176.600 0.105 0.000 0.989 10 E CA 1.044 57.573 56.400 0.216 0.000 0.800 10 E CB -0.218 29.562 29.700 0.133 0.000 0.746 10 E HN 0.313 nan 8.360 nan 0.000 0.452 11 A N 1.008 123.854 122.820 0.043 0.000 1.986 11 A HA -0.211 5.330 4.320 2.035 0.000 0.220 11 A C 2.280 179.859 177.584 -0.007 0.000 1.171 11 A CA 2.014 54.050 52.037 -0.002 0.000 0.640 11 A CB -0.738 18.240 19.000 -0.037 0.000 0.811 11 A HN 0.452 nan 8.150 nan 0.000 0.451 12 S N -1.078 114.631 115.700 0.015 0.000 2.607 12 S HA 0.265 5.956 4.470 2.035 0.000 0.224 12 S C 0.572 175.147 174.600 -0.042 0.000 0.969 12 S CA -0.191 58.010 58.200 0.001 0.000 0.927 12 S CB -0.578 62.647 63.200 0.041 0.000 0.772 12 S HN 0.384 nan 8.310 nan 0.000 0.533 13 L N 1.848 123.031 121.223 -0.066 0.000 2.439 13 L HA 0.411 5.971 4.340 2.035 0.000 0.259 13 L C 0.275 177.009 176.870 -0.226 0.000 1.129 13 L CA -1.062 53.647 54.840 -0.218 0.000 0.803 13 L CB 0.386 42.323 42.059 -0.203 0.000 1.161 13 L HN 0.125 nan 8.230 nan 0.000 0.462 14 D N 0.359 120.538 120.400 -0.368 0.000 2.349 14 D HA 0.198 6.059 4.640 2.035 0.000 0.239 14 D C 0.145 176.399 176.300 -0.078 0.000 1.315 14 D CA -0.146 53.738 54.000 -0.194 0.000 0.937 14 D CB 0.434 41.146 40.800 -0.147 0.000 1.133 14 D HN 0.577 nan 8.370 nan 0.000 0.489 15 A N -0.071 122.736 122.820 -0.021 0.000 2.462 15 A HA 0.397 5.938 4.320 2.035 0.000 0.243 15 A C 0.188 177.772 177.584 -0.000 0.000 1.076 15 A CA 0.045 52.070 52.037 -0.020 0.000 0.773 15 A CB -0.003 18.972 19.000 -0.042 0.000 1.010 15 A HN 0.530 nan 8.150 nan 0.000 0.493 16 Q N 0.992 120.749 119.800 -0.072 0.000 2.575 16 Q HA 0.490 6.050 4.340 2.035 0.000 0.290 16 Q C -1.801 174.025 176.000 -0.289 0.000 0.963 16 Q CA -1.043 54.639 55.803 -0.201 0.000 0.783 16 Q CB 1.195 29.851 28.738 -0.137 0.000 1.467 16 Q HN 0.585 nan 8.270 nan 0.000 0.402 17 D N 0.896 120.963 120.400 -0.556 0.000 2.277 17 D HA 0.516 6.377 4.640 2.035 0.000 0.250 17 D C -0.257 175.708 176.300 -0.558 0.000 1.032 17 D CA -0.257 53.377 54.000 -0.609 0.000 0.947 17 D CB 1.419 41.699 40.800 -0.867 0.000 1.159 17 D HN 0.378 nan 8.370 nan 0.000 0.460 18 I N 0.946 121.377 120.570 -0.233 0.000 2.478 18 I HA 0.338 5.728 4.170 2.035 0.000 0.287 18 I C -0.154 176.031 176.117 0.114 0.000 1.042 18 I CA -0.695 60.587 61.300 -0.030 0.000 1.067 18 I CB 1.436 39.436 38.000 -0.001 0.000 1.233 18 I HN 0.277 nan 8.210 nan 0.000 0.431 19 A N 7.561 130.532 122.820 0.252 0.000 2.303 19 A HA 0.789 6.330 4.320 2.035 0.000 0.317 19 A C -0.137 177.531 177.584 0.140 0.000 1.149 19 A CA -0.622 51.541 52.037 0.211 0.000 0.822 19 A CB 0.845 19.983 19.000 0.230 0.000 1.131 19 A HN 0.744 nan 8.150 nan 0.000 0.493 20 R N 1.785 122.351 120.500 0.110 0.000 2.437 20 R HA 0.499 6.060 4.340 2.035 0.000 0.310 20 R C -1.256 175.103 176.300 0.097 0.000 0.955 20 R CA -0.686 55.474 56.100 0.099 0.000 0.851 20 R CB 1.562 31.913 30.300 0.085 0.000 1.161 20 R HN 0.523 nan 8.270 nan 0.000 0.446 21 I N 2.845 123.478 120.570 0.105 0.000 2.330 21 I HA 0.059 5.450 4.170 2.035 0.000 0.289 21 I C 1.662 177.856 176.117 0.128 0.000 1.001 21 I CA -0.137 61.233 61.300 0.117 0.000 1.193 21 I CB 1.438 39.513 38.000 0.125 0.000 1.345 21 I HN 0.773 nan 8.210 nan 0.000 0.461 22 S N 7.182 122.948 115.700 0.111 0.000 2.402 22 S HA 0.084 5.775 4.470 2.035 0.000 0.229 22 S C 0.594 175.262 174.600 0.114 0.000 1.021 22 S CA 0.562 58.822 58.200 0.100 0.000 0.974 22 S CB 0.044 63.290 63.200 0.076 0.000 0.800 22 S HN 0.567 nan 8.310 nan 0.000 0.484 23 L N 0.465 121.767 121.223 0.132 0.000 2.470 23 L HA 0.632 6.193 4.340 2.035 0.000 0.268 23 L C -1.532 175.461 176.870 0.204 0.000 0.964 23 L CA -0.707 54.213 54.840 0.133 0.000 0.839 23 L CB 2.248 44.352 42.059 0.074 0.000 1.276 23 L HN 0.279 nan 8.230 nan 0.000 0.403 24 F N 1.422 121.394 119.950 0.036 0.000 2.557 24 F HA 0.481 6.228 4.527 2.034 0.000 0.316 24 F C -0.355 175.447 175.800 0.003 0.000 1.141 24 F CA -0.196 57.820 58.000 0.026 0.000 0.922 24 F CB 2.090 41.115 39.000 0.041 0.000 1.194 24 F HN 0.260 nan 8.300 nan 0.000 0.443 25 T N 7.190 121.273 114.554 -0.785 0.000 2.762 25 T HA 0.429 6.000 4.350 2.035 0.000 0.303 25 T C 0.225 174.554 174.700 -0.619 0.000 0.977 25 T CA -0.428 61.372 62.100 -0.499 0.000 0.961 25 T CB 0.287 68.945 68.868 -0.350 0.000 0.944 25 T HN 0.396 nan 8.240 nan 0.000 0.481 26 L N 2.987 124.053 121.223 -0.261 0.000 2.482 26 L HA 0.144 5.705 4.340 2.035 0.000 0.273 26 L C 2.144 178.929 176.870 -0.141 0.000 1.228 26 L CA -0.231 54.542 54.840 -0.111 0.000 0.827 26 L CB 0.406 42.438 42.059 -0.044 0.000 1.099 26 L HN 0.755 nan 8.230 nan 0.000 0.494 27 E N -0.095 120.051 120.200 -0.090 0.000 2.418 27 E HA -0.149 5.421 4.350 2.035 0.000 0.197 27 E C 1.600 178.151 176.600 -0.083 0.000 1.026 27 E CA 0.953 57.296 56.400 -0.095 0.000 0.862 27 E CB 0.054 29.706 29.700 -0.079 0.000 0.799 27 E HN 0.733 nan 8.360 nan 0.000 0.518 28 S N 0.036 115.691 115.700 -0.076 0.000 2.447 28 S HA 0.063 5.754 4.470 2.035 0.000 0.233 28 S C 1.826 176.382 174.600 -0.073 0.000 1.006 28 S CA 0.673 58.831 58.200 -0.070 0.000 0.957 28 S CB -0.256 62.903 63.200 -0.069 0.000 0.773 28 S HN 0.657 nan 8.310 nan 0.000 0.507 29 G N 0.202 108.948 108.800 -0.089 0.000 2.176 29 G HA2 -0.234 4.947 3.960 2.035 0.000 0.232 29 G HA3 -0.234 4.947 3.960 2.035 0.000 0.232 29 G C 0.195 175.046 174.900 -0.082 0.000 0.986 29 G CA 0.060 45.108 45.100 -0.087 0.000 0.643 29 G HN 1.492 nan 8.290 nan 0.000 0.522 30 V N 0.968 120.832 119.914 -0.084 0.000 2.686 30 V HA 0.707 6.048 4.120 2.035 0.000 0.295 30 V C 0.526 176.576 176.094 -0.074 0.000 1.055 30 V CA -0.599 61.656 62.300 -0.075 0.000 1.050 30 V CB 1.150 32.922 31.823 -0.084 0.000 0.984 30 V HN 0.325 nan 8.190 nan 0.000 0.482 31 I N 6.486 127.029 120.570 -0.044 0.000 2.339 31 I HA 0.398 5.789 4.170 2.035 0.000 0.290 31 I C -0.064 176.071 176.117 0.030 0.000 0.994 31 I CA -0.193 61.095 61.300 -0.019 0.000 1.191 31 I CB 1.410 39.401 38.000 -0.015 0.000 1.343 31 I HN 0.528 nan 8.210 nan 0.000 0.458 32 L N 6.677 127.949 121.223 0.081 0.000 2.334 32 L HA 0.535 6.095 4.340 2.035 0.000 0.277 32 L C 0.238 177.210 176.870 0.169 0.000 1.075 32 L CA -0.662 54.261 54.840 0.139 0.000 0.804 32 L CB 0.794 42.952 42.059 0.164 0.000 1.174 32 L HN 0.504 nan 8.230 nan 0.000 0.438 33 R N 1.460 122.069 120.500 0.182 0.000 2.532 33 R HA 0.177 5.738 4.340 2.035 0.000 0.295 33 R C -0.704 175.694 176.300 0.164 0.000 0.968 33 R CA -0.784 55.405 56.100 0.149 0.000 0.916 33 R CB 1.310 31.678 30.300 0.113 0.000 1.124 33 R HN 0.621 nan 8.270 nan 0.000 0.463 34 D N 1.242 121.722 120.400 0.135 0.000 2.737 34 D HA -0.136 5.725 4.640 2.035 0.000 0.238 34 D C -1.084 175.302 176.300 0.144 0.000 1.157 34 D CA 0.550 54.622 54.000 0.119 0.000 0.694 34 D CB -0.503 40.352 40.800 0.093 0.000 1.021 34 D HN 0.152 nan 8.370 nan 0.000 0.420 35 V N 2.271 122.278 119.914 0.154 0.000 2.385 35 V HA 0.392 5.733 4.120 2.035 0.000 0.269 35 V C -1.531 174.643 176.094 0.134 0.000 1.043 35 V CA -1.136 61.264 62.300 0.167 0.000 0.906 35 V CB 1.231 33.147 31.823 0.155 0.000 0.995 35 V HN 0.208 nan 8.190 nan 0.000 0.467 36 P HA 0.280 nan 4.420 nan 0.000 0.280 36 P C -0.840 176.535 177.300 0.125 0.000 1.244 36 P CA -0.178 62.993 63.100 0.118 0.000 0.784 36 P CB 1.509 33.272 31.700 0.104 0.000 0.913 37 V N 2.771 122.769 119.914 0.141 0.000 2.376 37 V HA 0.521 5.862 4.120 2.035 0.000 0.287 37 V C 0.480 176.696 176.094 0.204 0.000 1.015 37 V CA -0.902 61.505 62.300 0.178 0.000 0.834 37 V CB 1.167 33.104 31.823 0.190 0.000 1.001 37 V HN 0.705 nan 8.190 nan 0.000 0.428 38 A N 5.482 128.395 122.820 0.154 0.000 2.316 38 A HA 0.900 6.441 4.320 2.035 0.000 0.284 38 A C -0.718 176.936 177.584 0.117 0.000 1.115 38 A CA -0.162 51.920 52.037 0.075 0.000 0.812 38 A CB 0.540 19.572 19.000 0.053 0.000 1.064 38 A HN 1.264 nan 8.150 nan 0.000 0.489 39 Y N -1.020 119.219 120.300 -0.102 0.000 2.670 39 Y HA 0.808 6.578 4.550 2.034 0.000 0.334 39 Y C -0.943 174.771 175.900 -0.311 0.000 1.185 39 Y CA -1.503 56.480 58.100 -0.194 0.000 1.053 39 Y CB 1.255 39.608 38.460 -0.179 0.000 1.298 39 Y HN 0.618 nan 8.280 nan 0.000 0.459 40 K N 1.253 121.471 120.400 -0.303 0.000 2.501 40 K HA 0.750 6.291 4.320 2.035 0.000 0.252 40 K C -1.614 174.477 176.600 -0.848 0.000 0.934 40 K CA -0.196 55.668 56.287 -0.704 0.000 0.797 40 K CB 2.147 34.028 32.500 -1.032 0.000 1.270 40 K HN 1.042 nan 8.250 nan 0.000 0.431 41 S N 2.349 117.505 115.700 -0.907 0.000 2.632 41 S HA 0.751 6.442 4.470 2.035 0.000 0.289 41 S C -1.175 172.905 174.600 -0.866 0.000 1.115 41 S CA -0.939 56.779 58.200 -0.803 0.000 0.889 41 S CB 1.015 63.911 63.200 -0.508 0.000 1.116 41 S HN 0.531 nan 8.310 nan 0.000 0.486 42 W N 0.159 121.371 121.300 -0.147 0.000 3.129 42 W HA 0.570 6.452 4.660 2.036 0.000 0.333 42 W C 0.497 177.054 176.519 0.064 0.000 1.141 42 W CA -0.023 57.318 57.345 -0.007 0.000 1.224 42 W CB 1.572 31.066 29.460 0.058 0.000 1.393 42 W HN 1.464 nan 8.180 nan 0.000 0.499 43 G N 2.027 111.028 108.800 0.336 0.000 2.698 43 G HA2 -0.173 5.008 3.960 2.035 0.000 0.225 43 G HA3 -0.173 5.008 3.960 2.035 0.000 0.225 43 G C -1.282 173.848 174.900 0.383 0.000 1.345 43 G CA -0.819 44.467 45.100 0.310 0.000 0.871 43 G HN 0.574 nan 8.290 nan 0.000 0.540 44 R N -0.832 119.859 120.500 0.319 0.000 2.686 44 R HA 0.583 6.144 4.340 2.035 0.000 0.283 44 R C 0.354 176.720 176.300 0.111 0.000 0.978 44 R CA -1.015 55.207 56.100 0.204 0.000 0.897 44 R CB 1.212 31.566 30.300 0.090 0.000 1.192 44 R HN 0.637 nan 8.270 nan 0.000 0.457 45 M N 3.518 123.020 119.600 -0.163 0.000 2.239 45 M HA 0.025 5.725 4.480 2.035 0.000 0.348 45 M C 0.363 176.611 176.300 -0.086 0.000 1.239 45 M CA -0.051 55.128 55.300 -0.201 0.000 1.114 45 M CB 0.507 32.837 32.600 -0.450 0.000 1.641 45 M HN 0.636 nan 8.290 nan 0.000 0.453 46 N N 2.590 121.267 118.700 -0.038 0.000 2.317 46 N HA 0.072 6.033 4.740 2.035 0.000 0.245 46 N C 0.451 175.934 175.510 -0.045 0.000 1.294 46 N CA -0.589 52.442 53.050 -0.032 0.000 0.924 46 N CB 0.164 38.640 38.487 -0.019 0.000 1.186 46 N HN 0.425 nan 8.380 nan 0.000 0.495 47 V N -0.547 119.347 119.914 -0.034 0.000 2.407 47 V HA -0.163 5.178 4.120 2.035 0.000 0.248 47 V C 2.280 178.357 176.094 -0.029 0.000 1.055 47 V CA 1.967 64.247 62.300 -0.032 0.000 1.049 47 V CB -0.981 30.828 31.823 -0.023 0.000 0.662 47 V HN 0.764 nan 8.190 nan 0.000 0.455 48 S N -0.972 114.715 115.700 -0.022 0.000 2.481 48 S HA -0.030 5.660 4.470 2.035 0.000 0.231 48 S C 0.956 175.547 174.600 -0.014 0.000 0.996 48 S CA 0.096 58.288 58.200 -0.013 0.000 0.942 48 S CB -0.180 63.015 63.200 -0.008 0.000 0.768 48 S HN 0.562 nan 8.310 nan 0.000 0.520 49 R N 1.159 121.642 120.500 -0.029 0.000 3.531 49 R HA -0.140 5.420 4.340 2.035 0.000 0.280 49 R C -0.677 175.617 176.300 -0.009 0.000 1.130 49 R CA 1.176 57.253 56.100 -0.038 0.000 0.757 49 R CB -2.712 27.566 30.300 -0.037 0.000 1.218 49 R HN 0.652 nan 8.270 nan 0.000 0.454 50 D N -1.034 119.369 120.400 0.006 0.000 2.594 50 D HA -0.012 5.849 4.640 2.035 0.000 0.256 50 D C 0.484 176.810 176.300 0.043 0.000 1.393 50 D CA -0.307 53.700 54.000 0.012 0.000 0.797 50 D CB -0.298 40.507 40.800 0.009 0.000 1.110 50 D HN 0.268 nan 8.370 nan 0.000 0.495 51 N N 0.328 119.081 118.700 0.087 0.000 2.321 51 N HA 0.050 6.010 4.740 2.035 0.000 0.242 51 N C -0.411 175.260 175.510 0.268 0.000 1.141 51 N CA -0.522 52.646 53.050 0.197 0.000 0.864 51 N CB -0.680 37.902 38.487 0.157 0.000 1.100 51 N HN 0.144 nan 8.380 nan 0.000 0.510 52 C N 1.168 120.563 119.300 0.158 0.000 2.576 52 C HA 0.491 6.171 4.460 2.035 0.000 0.401 52 C C 0.090 175.048 174.990 -0.053 0.000 1.314 52 C CA -0.302 58.808 59.018 0.153 0.000 1.855 52 C CB -0.702 27.121 27.740 0.138 0.000 2.537 52 C HN 0.241 nan 8.230 nan 0.000 0.578 53 V N 8.704 128.539 119.914 -0.132 0.000 2.384 53 V HA 0.402 5.743 4.120 2.035 0.000 0.287 53 V C 0.158 176.055 176.094 -0.328 0.000 1.020 53 V CA -0.222 61.901 62.300 -0.294 0.000 0.850 53 V CB 1.407 32.979 31.823 -0.418 0.000 0.987 53 V HN 0.743 nan 8.190 nan 0.000 0.436 54 I N 5.407 125.763 120.570 -0.357 0.000 2.331 54 I HA 0.383 5.773 4.170 2.035 0.000 0.292 54 I C -0.347 175.594 176.117 -0.292 0.000 0.998 54 I CA -0.559 60.517 61.300 -0.374 0.000 1.267 54 I CB 1.689 39.333 38.000 -0.593 0.000 1.386 54 I HN 0.263 nan 8.210 nan 0.000 0.476 55 V N 5.883 125.658 119.914 -0.233 0.000 2.370 55 V HA 0.240 5.581 4.120 2.035 0.000 0.283 55 V C -0.192 175.931 176.094 0.049 0.000 1.023 55 V CA -0.576 61.660 62.300 -0.107 0.000 0.857 55 V CB 1.340 33.035 31.823 -0.214 0.000 0.985 55 V HN 0.800 nan 8.190 nan 0.000 0.443 56 C N 5.469 124.855 119.300 0.144 0.000 2.285 56 C HA 0.533 6.214 4.460 2.035 0.000 0.335 56 C C 0.636 175.760 174.990 0.224 0.000 1.267 56 C CA -0.859 58.265 59.018 0.177 0.000 1.762 56 C CB -0.916 26.997 27.740 0.288 0.000 2.365 56 C HN 1.068 nan 8.230 nan 0.000 0.527 57 H N 0.805 119.948 119.070 0.122 0.000 2.581 57 H HA 0.535 6.312 4.556 2.034 0.000 0.369 57 H C 0.616 176.034 175.328 0.151 0.000 1.351 57 H CA -0.130 56.045 56.048 0.213 0.000 1.434 57 H CB 0.132 30.019 29.762 0.209 0.000 1.558 57 H HN 0.588 nan 8.280 nan 0.000 0.608 58 T N -1.093 113.500 114.554 0.064 0.000 2.788 58 T HA 0.070 5.641 4.350 2.035 0.000 0.280 58 T C 1.405 176.235 174.700 0.216 0.000 0.984 58 T CA -0.373 61.711 62.100 -0.027 0.000 0.972 58 T CB 0.803 69.474 68.868 -0.328 0.000 1.039 58 T HN 0.652 nan 8.240 nan 0.000 0.530 59 L N 1.224 122.526 121.223 0.131 0.000 2.034 59 L HA -0.119 5.442 4.340 2.035 0.000 0.217 59 L C 2.274 179.279 176.870 0.225 0.000 1.077 59 L CA 2.875 57.777 54.840 0.102 0.000 0.769 59 L CB -1.126 40.966 42.059 0.054 0.000 0.890 59 L HN 1.080 nan 8.230 nan 0.000 0.435 60 T N -4.219 110.455 114.554 0.200 0.000 3.085 60 T HA 0.287 5.858 4.350 2.035 0.000 0.264 60 T C 0.664 175.667 174.700 0.505 0.000 1.019 60 T CA 0.119 62.409 62.100 0.316 0.000 0.910 60 T CB -0.558 68.369 68.868 0.099 0.000 1.059 60 T HN 0.509 nan 8.240 nan 0.000 0.542 61 S N 1.716 117.560 115.700 0.239 0.000 2.669 61 S HA 0.672 6.363 4.470 2.035 0.000 0.270 61 S C 0.493 175.014 174.600 -0.131 0.000 1.225 61 S CA -0.293 57.919 58.200 0.021 0.000 0.991 61 S CB 1.285 64.345 63.200 -0.234 0.000 0.987 61 S HN 0.618 nan 8.310 nan 0.000 0.552 62 S N 0.287 115.744 115.700 -0.405 0.000 2.694 62 S HA 0.638 6.328 4.470 2.035 0.000 0.278 62 S C 1.248 175.617 174.600 -0.385 0.000 1.152 62 S CA -0.437 57.496 58.200 -0.446 0.000 1.010 62 S CB 0.198 63.082 63.200 -0.526 0.000 1.104 62 S HN 1.369 nan 8.310 nan 0.000 0.547 63 A N -0.651 122.048 122.820 -0.201 0.000 2.216 63 A HA 0.074 5.615 4.320 2.035 0.000 0.214 63 A C 0.503 178.071 177.584 -0.027 0.000 1.160 63 A CA 0.683 52.661 52.037 -0.099 0.000 0.725 63 A CB -1.167 17.750 19.000 -0.138 0.000 0.784 63 A HN 0.828 nan 8.150 nan 0.000 0.472 64 H N -0.513 118.595 119.070 0.064 0.000 3.045 64 H HA 0.302 6.078 4.556 2.034 0.000 0.254 64 H C 1.132 176.507 175.328 0.078 0.000 1.747 64 H CA -0.079 56.053 56.048 0.140 0.000 1.444 64 H CB 0.191 29.970 29.762 0.028 0.000 1.778 64 H HN 0.053 nan 8.280 nan 0.000 0.544 65 V N 1.449 121.415 119.914 0.087 0.000 2.626 65 V HA -0.247 5.094 4.120 2.035 0.000 0.252 65 V C 2.205 177.951 176.094 -0.580 0.000 1.067 65 V CA 2.189 64.224 62.300 -0.442 0.000 1.081 65 V CB -0.535 31.183 31.823 -0.174 0.000 0.686 65 V HN 0.835 nan 8.190 nan 0.000 0.468 66 T N -1.017 113.237 114.554 -0.501 0.000 2.869 66 T HA -0.226 5.345 4.350 2.035 0.000 0.270 66 T C 1.904 176.486 174.700 -0.197 0.000 1.082 66 T CA 1.688 63.477 62.100 -0.518 0.000 1.123 66 T CB -0.558 67.978 68.868 -0.552 0.000 0.856 66 T HN 0.645 nan 8.240 nan 0.000 0.499 67 S N 0.605 116.242 115.700 -0.106 0.000 2.461 67 S HA -0.005 5.686 4.470 2.035 0.000 0.228 67 S C 1.859 176.546 174.600 0.144 0.000 1.005 67 S CA 0.354 58.581 58.200 0.043 0.000 0.942 67 S CB -0.720 62.547 63.200 0.111 0.000 0.776 67 S HN 0.919 nan 8.310 nan 0.000 0.514 68 W N -2.284 119.070 121.300 0.090 0.000 2.865 68 W HA 0.473 6.352 4.660 2.032 0.000 0.300 68 W C -0.117 176.517 176.519 0.192 0.000 1.096 68 W CA -0.579 56.805 57.345 0.065 0.000 1.524 68 W CB -0.288 29.149 29.460 -0.039 0.000 0.991 68 W HN 0.278 nan 8.180 nan 0.000 0.571 69 W N 3.877 124.997 121.300 -0.301 0.000 2.159 69 W HA 0.324 6.200 4.660 2.026 0.000 0.375 69 W C -1.575 174.925 176.519 -0.031 0.000 0.794 69 W CA -2.984 54.263 57.345 -0.164 0.000 2.716 69 W CB -0.419 28.838 29.460 -0.339 0.000 1.583 69 W HN -0.202 nan 8.180 nan 0.000 0.702 70 P HA -0.148 nan 4.420 nan 0.000 0.218 70 P C 1.611 178.980 177.300 0.115 0.000 1.149 70 P CA 2.191 65.347 63.100 0.093 0.000 0.817 70 P CB -0.240 31.485 31.700 0.041 0.000 0.785 71 T N -3.709 110.877 114.554 0.055 0.000 3.160 71 T HA 0.048 5.618 4.350 2.035 0.000 0.257 71 T C 1.520 176.129 174.700 -0.152 0.000 1.147 71 T CA 0.287 62.373 62.100 -0.025 0.000 1.064 71 T CB -0.891 67.957 68.868 -0.033 0.000 0.949 71 T HN -0.119 nan 8.240 nan 0.000 0.526 72 L N -0.353 120.720 121.223 -0.250 0.000 2.509 72 L HA 0.454 6.014 4.340 2.035 0.000 0.222 72 L C 0.031 176.521 176.870 -0.634 0.000 1.123 72 L CA 0.395 54.844 54.840 -0.652 0.000 0.856 72 L CB -0.304 41.031 42.059 -1.206 0.000 0.985 72 L HN 0.260 nan 8.230 nan 0.000 0.456 73 F N -0.477 119.334 119.950 -0.231 0.000 2.399 73 F HA 0.614 6.363 4.527 2.035 0.000 0.334 73 F C 1.009 176.742 175.800 -0.112 0.000 1.097 73 F CA -0.153 57.752 58.000 -0.158 0.000 1.076 73 F CB 1.118 39.974 39.000 -0.241 0.000 1.162 73 F HN -0.023 nan 8.300 nan 0.000 0.495 74 G N 1.895 110.759 108.800 0.106 0.000 2.355 74 G HA2 -0.023 5.158 3.960 2.035 0.000 0.619 74 G HA3 -0.023 5.158 3.960 2.035 0.000 0.619 74 G C -1.663 173.254 174.900 0.027 0.000 1.337 74 G CA -1.204 43.937 45.100 0.068 0.000 0.993 74 G HN 0.693 nan 8.290 nan 0.000 0.599 75 Q N 0.058 119.871 119.800 0.023 0.000 2.332 75 Q HA 0.428 5.989 4.340 2.035 0.000 0.263 75 Q C 1.559 177.550 176.000 -0.015 0.000 0.979 75 Q CA 1.351 57.159 55.803 0.007 0.000 0.885 75 Q CB 0.394 29.136 28.738 0.007 0.000 1.218 75 Q HN 2.545 nan 8.270 nan 0.000 0.405 76 G N 3.074 111.861 108.800 -0.023 0.000 2.189 76 G HA2 -0.259 4.922 3.960 2.035 0.000 0.267 76 G HA3 -0.259 4.922 3.960 2.035 0.000 0.267 76 G C 0.122 174.985 174.900 -0.062 0.000 0.975 76 G CA 0.382 45.460 45.100 -0.036 0.000 0.644 76 G HN 0.545 nan 8.290 nan 0.000 0.537 77 R N -0.226 120.227 120.500 -0.079 0.000 2.531 77 R HA 0.754 6.315 4.340 2.035 0.000 0.260 77 R C 1.807 177.984 176.300 -0.206 0.000 1.144 77 R CA 0.041 56.045 56.100 -0.160 0.000 1.171 77 R CB -0.229 29.962 30.300 -0.181 0.000 1.199 77 R HN 0.404 nan 8.270 nan 0.000 0.594 78 A N 0.732 123.311 122.820 -0.401 0.000 1.902 78 A HA -0.071 5.470 4.320 2.035 0.000 0.217 78 A C 0.447 177.809 177.584 -0.370 0.000 1.181 78 A CA 1.256 53.001 52.037 -0.488 0.000 0.623 78 A CB -0.316 18.166 19.000 -0.863 0.000 0.818 78 A HN 0.411 nan 8.150 nan 0.000 0.443 79 F N 1.345 121.025 119.950 -0.450 0.000 2.467 79 F HA 0.289 6.037 4.527 2.033 0.000 0.349 79 F C -0.020 175.643 175.800 -0.228 0.000 1.182 79 F CA -2.055 55.645 58.000 -0.500 0.000 1.279 79 F CB -0.286 38.019 39.000 -1.159 0.000 1.626 79 F HN 0.058 nan 8.300 nan 0.000 0.596 80 D N 1.604 122.116 120.400 0.186 0.000 2.359 80 D HA 0.007 5.867 4.640 2.035 0.000 0.250 80 D C 1.367 177.782 176.300 0.191 0.000 1.264 80 D CA 0.198 54.289 54.000 0.151 0.000 0.911 80 D CB 0.962 41.831 40.800 0.115 0.000 1.056 80 D HN 0.475 nan 8.370 nan 0.000 0.499 81 T N -0.081 114.577 114.554 0.173 0.000 3.098 81 T HA -0.068 5.502 4.350 2.035 0.000 0.266 81 T C 1.635 176.412 174.700 0.128 0.000 1.145 81 T CA 0.373 62.593 62.100 0.200 0.000 1.092 81 T CB 0.102 69.112 68.868 0.237 0.000 0.908 81 T HN 0.131 nan 8.240 nan 0.000 0.526 82 S N 1.255 116.991 115.700 0.060 0.000 2.446 82 S HA 0.152 5.843 4.470 2.035 0.000 0.225 82 S C 2.056 176.618 174.600 -0.064 0.000 1.016 82 S CA 0.143 58.348 58.200 0.007 0.000 0.943 82 S CB 0.010 63.203 63.200 -0.012 0.000 0.786 82 S HN 0.553 nan 8.310 nan 0.000 0.508 83 R N -0.951 119.452 120.500 -0.162 0.000 2.225 83 R HA 0.280 5.841 4.340 2.035 0.000 0.194 83 R C -0.450 175.577 176.300 -0.456 0.000 0.957 83 R CA 0.415 56.257 56.100 -0.430 0.000 1.042 83 R CB 0.394 30.226 30.300 -0.780 0.000 1.004 83 R HN 0.346 nan 8.270 nan 0.000 0.509 84 Y N -1.012 119.335 120.300 0.077 0.000 2.545 84 Y HA 0.307 6.079 4.550 2.036 0.000 0.348 84 Y C -0.910 175.100 175.900 0.184 0.000 1.002 84 Y CA -1.521 56.639 58.100 0.100 0.000 1.039 84 Y CB 1.657 40.149 38.460 0.053 0.000 1.271 84 Y HN -0.192 nan 8.280 nan 0.000 0.467 85 F N 4.840 124.916 119.950 0.210 0.000 2.350 85 F HA 0.502 6.251 4.527 2.036 0.000 0.365 85 F C -0.990 174.882 175.800 0.120 0.000 1.122 85 F CA -1.185 56.899 58.000 0.141 0.000 1.139 85 F CB 0.127 39.172 39.000 0.075 0.000 1.220 85 F HN 0.187 nan 8.300 nan 0.000 0.499 86 I N 8.275 128.739 120.570 -0.176 0.000 2.315 86 I HA 0.370 5.761 4.170 2.035 0.000 0.291 86 I C -0.187 175.757 176.117 -0.290 0.000 1.006 86 I CA -0.521 60.674 61.300 -0.175 0.000 1.265 86 I CB 1.087 39.126 38.000 0.064 0.000 1.387 86 I HN 0.625 nan 8.210 nan 0.000 0.475 87 I N 6.274 126.639 120.570 -0.341 0.000 2.647 87 I HA 0.474 5.865 4.170 2.035 0.000 0.295 87 I C -1.309 174.739 176.117 -0.116 0.000 1.078 87 I CA -0.337 60.779 61.300 -0.305 0.000 1.048 87 I CB 2.297 40.015 38.000 -0.471 0.000 1.239 87 I HN 0.708 nan 8.210 nan 0.000 0.421 88 C N 8.117 127.403 119.300 -0.024 0.000 2.396 88 C HA 0.708 6.389 4.460 2.035 0.000 0.321 88 C C -0.957 173.999 174.990 -0.056 0.000 1.233 88 C CA -0.552 58.471 59.018 0.008 0.000 1.440 88 C CB 0.427 28.271 27.740 0.173 0.000 2.110 88 C HN 0.677 nan 8.230 nan 0.000 0.473 89 L N 5.744 126.870 121.223 -0.162 0.000 2.317 89 L HA 0.494 6.054 4.340 2.035 0.000 0.281 89 L C 0.577 177.344 176.870 -0.172 0.000 1.024 89 L CA 0.049 54.727 54.840 -0.271 0.000 0.810 89 L CB 0.838 42.410 42.059 -0.812 0.000 1.240 89 L HN 0.712 nan 8.230 nan 0.000 0.427 90 N N 1.626 120.345 118.700 0.032 0.000 2.497 90 N HA 0.097 6.058 4.740 2.035 0.000 0.268 90 N C -0.861 174.823 175.510 0.291 0.000 1.171 90 N CA -0.387 52.783 53.050 0.200 0.000 0.948 90 N CB 0.487 39.083 38.487 0.182 0.000 1.069 90 N HN 0.442 nan 8.380 nan 0.000 0.460 91 Y N 2.159 122.701 120.300 0.403 0.000 2.457 91 Y HA 0.049 5.819 4.550 2.034 0.000 0.341 91 Y C 0.926 176.915 175.900 0.148 0.000 1.240 91 Y CA -0.779 57.432 58.100 0.185 0.000 1.437 91 Y CB 0.661 39.122 38.460 0.001 0.000 1.328 91 Y HN 0.274 nan 8.280 nan 0.000 0.588 92 L N 1.853 123.237 121.223 0.269 0.000 2.456 92 L HA 0.138 5.699 4.340 2.035 0.000 0.272 92 L C 1.235 178.196 176.870 0.151 0.000 1.189 92 L CA 0.974 55.931 54.840 0.196 0.000 0.846 92 L CB 0.125 42.318 42.059 0.223 0.000 1.111 92 L HN 1.092 nan 8.230 nan 0.000 0.475 93 G N 1.515 110.260 108.800 -0.091 0.000 2.195 93 G HA2 -0.279 4.902 3.960 2.035 0.000 0.246 93 G HA3 -0.279 4.902 3.960 2.035 0.000 0.246 93 G C 0.352 175.152 174.900 -0.167 0.000 0.984 93 G CA 0.234 45.211 45.100 -0.204 0.000 0.633 93 G HN 0.658 nan 8.290 nan 0.000 0.525 94 S N 1.106 116.763 115.700 -0.071 0.000 2.617 94 S HA 0.612 6.303 4.470 2.035 0.000 0.269 94 S C -0.669 173.725 174.600 -0.344 0.000 1.292 94 S CA -0.566 57.586 58.200 -0.080 0.000 1.010 94 S CB 1.524 64.832 63.200 0.179 0.000 0.944 94 S HN 0.108 nan 8.310 nan 0.000 0.536 95 P HA 0.162 nan 4.420 nan 0.000 0.249 95 P C -0.105 176.837 177.300 -0.596 0.000 1.229 95 P CA 0.367 62.951 63.100 -0.859 0.000 0.788 95 P CB -0.100 30.662 31.700 -1.563 0.000 1.072 96 F N 0.195 120.094 119.950 -0.084 0.000 2.819 96 F HA 0.482 6.229 4.527 2.034 0.000 0.294 96 F C 1.798 177.609 175.800 0.018 0.000 1.166 96 F CA 0.175 58.171 58.000 -0.006 0.000 1.374 96 F CB -0.048 38.954 39.000 0.003 0.000 0.956 96 F HN 0.087 nan 8.300 nan 0.000 0.509 97 G N -1.010 107.866 108.800 0.127 0.000 2.909 97 G HA2 -0.213 4.968 3.960 2.035 0.000 0.198 97 G HA3 -0.213 4.968 3.960 2.035 0.000 0.198 97 G C 0.535 175.484 174.900 0.083 0.000 1.124 97 G CA -0.205 44.955 45.100 0.101 0.000 0.796 97 G HN 0.186 nan 8.290 nan 0.000 0.489 98 S N 1.256 117.017 115.700 0.101 0.000 2.596 98 S HA 0.595 6.286 4.470 2.035 0.000 0.260 98 S C 0.907 175.535 174.600 0.048 0.000 1.336 98 S CA 0.241 58.505 58.200 0.107 0.000 0.993 98 S CB 1.163 64.463 63.200 0.166 0.000 0.923 98 S HN 1.640 nan 8.310 nan 0.000 0.567 99 A N 0.689 123.558 122.820 0.080 0.000 2.546 99 A HA 0.538 6.079 4.320 2.035 0.000 0.243 99 A C 0.774 178.149 177.584 -0.349 0.000 1.063 99 A CA 0.499 52.570 52.037 0.056 0.000 0.757 99 A CB -0.721 18.439 19.000 0.266 0.000 0.991 99 A HN 1.075 nan 8.150 nan 0.000 0.503 100 G N 1.300 109.689 108.800 -0.685 0.000 2.489 100 G HA2 0.504 5.685 3.960 2.035 0.000 0.305 100 G HA3 0.504 5.685 3.960 2.035 0.000 0.305 100 G C -2.635 171.773 174.900 -0.820 0.000 1.311 100 G CA -0.215 44.008 45.100 -1.462 0.000 0.813 100 G HN 0.219 nan 8.290 nan 0.000 0.480 101 P HA -0.020 nan 4.420 nan 0.000 0.218 101 P C 1.632 178.918 177.300 -0.023 0.000 1.146 101 P CA 1.314 64.357 63.100 -0.096 0.000 0.820 101 P CB 0.153 31.827 31.700 -0.043 0.000 0.778 102 C N -1.515 117.728 119.300 -0.096 0.000 2.594 102 C HA 0.126 5.807 4.460 2.035 0.000 0.265 102 C C 1.454 176.454 174.990 0.017 0.000 1.351 102 C CA 0.214 59.218 59.018 -0.023 0.000 1.744 102 C CB -1.459 26.262 27.740 -0.031 0.000 1.890 102 C HN 0.270 nan 8.230 nan 0.000 0.551 103 S N 1.062 116.793 115.700 0.053 0.000 2.646 103 S HA 0.484 6.175 4.470 2.035 0.000 0.276 103 S C -3.022 171.619 174.600 0.069 0.000 1.222 103 S CA -1.237 57.016 58.200 0.088 0.000 1.014 103 S CB 0.615 63.884 63.200 0.115 0.000 0.991 103 S HN 0.022 nan 8.310 nan 0.000 0.533 104 P HA 0.131 nan 4.420 nan 0.000 0.264 104 P C -0.822 176.277 177.300 -0.335 0.000 1.193 104 P CA 0.132 63.162 63.100 -0.115 0.000 0.763 104 P CB 0.220 31.884 31.700 -0.060 0.000 0.810 105 D N 5.075 125.168 120.400 -0.511 0.000 2.336 105 D HA 0.071 5.932 4.640 2.035 0.000 0.249 105 D C -1.228 174.869 176.300 -0.339 0.000 1.213 105 D CA -2.193 51.325 54.000 -0.802 0.000 0.870 105 D CB 0.626 41.055 40.800 -0.619 0.000 1.076 105 D HN 0.205 nan 8.370 nan 0.000 0.483 106 P HA -0.075 nan 4.420 nan 0.000 0.229 106 P C -0.479 176.789 177.300 -0.054 0.000 1.150 106 P CA 0.585 63.643 63.100 -0.071 0.000 0.765 106 P CB 0.301 32.007 31.700 0.009 0.000 0.783 107 D N 0.692 121.048 120.400 -0.073 0.000 2.638 107 D HA 0.484 6.344 4.640 2.035 0.000 0.245 107 D C 0.735 177.001 176.300 -0.057 0.000 1.176 107 D CA 0.146 54.119 54.000 -0.045 0.000 0.996 107 D CB 0.199 40.987 40.800 -0.020 0.000 1.012 107 D HN 0.159 nan 8.370 nan 0.000 0.515 113 P HA -0.023 nan 4.420 nan 0.000 0.269 113 P C 0.104 177.380 177.300 -0.041 0.000 1.215 113 P CA 0.158 63.218 63.100 -0.066 0.000 0.780 113 P CB 0.480 32.168 31.700 -0.020 0.000 0.898 114 Y N 1.574 121.901 120.300 0.044 0.000 2.193 114 Y HA -0.236 5.536 4.550 2.035 0.000 0.285 114 Y C 2.306 178.241 175.900 0.059 0.000 1.166 114 Y CA 2.071 60.230 58.100 0.098 0.000 1.181 114 Y CB -1.015 37.591 38.460 0.243 0.000 0.976 114 Y HN 0.718 nan 8.280 nan 0.000 0.520 115 G N 0.085 108.986 108.800 0.168 0.000 2.611 115 G HA2 -0.430 4.751 3.960 2.035 0.000 0.301 115 G HA3 -0.430 4.751 3.960 2.035 0.000 0.301 115 G C 1.238 176.202 174.900 0.106 0.000 1.233 115 G CA 0.792 45.919 45.100 0.045 0.000 0.993 115 G HN 0.758 nan 8.290 nan 0.000 0.553 116 A N -0.921 121.932 122.820 0.054 0.000 2.168 116 A HA 0.234 5.775 4.320 2.035 0.000 0.215 116 A C 1.988 179.656 177.584 0.139 0.000 1.152 116 A CA 2.206 54.304 52.037 0.100 0.000 0.716 116 A CB -0.193 18.826 19.000 0.032 0.000 0.794 116 A HN 0.398 nan 8.150 nan 0.000 0.465 117 K N -0.809 119.686 120.400 0.159 0.000 2.437 117 K HA 0.194 5.735 4.320 2.035 0.000 0.198 117 K C -0.294 176.417 176.600 0.185 0.000 1.024 117 K CA -0.467 55.912 56.287 0.154 0.000 1.148 117 K CB -0.624 31.960 32.500 0.140 0.000 0.860 117 K HN 0.514 nan 8.250 nan 0.000 0.515 118 F N 3.277 123.258 119.950 0.051 0.000 2.543 118 F HA 0.095 5.842 4.527 2.034 0.000 0.375 118 F C -1.698 174.050 175.800 -0.086 0.000 1.075 118 F CA -1.853 56.079 58.000 -0.113 0.000 1.225 118 F CB 0.447 39.363 39.000 -0.140 0.000 1.099 118 F HN -0.030 nan 8.300 nan 0.000 0.561 119 P HA 0.055 nan 4.420 nan 0.000 0.269 119 P C -0.825 176.259 177.300 -0.360 0.000 1.217 119 P CA -0.139 62.681 63.100 -0.467 0.000 0.783 119 P CB 0.469 31.865 31.700 -0.508 0.000 0.898 120 R N 0.882 121.289 120.500 -0.155 0.000 2.537 120 R HA 0.283 5.843 4.340 2.035 0.000 0.280 120 R C 0.437 176.681 176.300 -0.094 0.000 1.058 120 R CA 0.416 56.474 56.100 -0.070 0.000 1.057 120 R CB -0.010 30.273 30.300 -0.028 0.000 0.973 120 R HN 0.584 nan 8.270 nan 0.000 0.438 121 T N -1.378 113.155 114.554 -0.035 0.000 2.916 121 T HA 0.466 6.036 4.350 2.035 0.000 0.292 121 T C 0.178 174.861 174.700 -0.029 0.000 1.055 121 T CA -0.908 61.181 62.100 -0.019 0.000 1.009 121 T CB 2.058 70.955 68.868 0.047 0.000 1.118 121 T HN 0.588 nan 8.240 nan 0.000 0.497 122 T N -0.512 114.018 114.554 -0.039 0.000 2.948 122 T HA 0.495 6.065 4.350 2.035 0.000 0.285 122 T C 1.477 176.094 174.700 -0.138 0.000 1.019 122 T CA -1.158 60.894 62.100 -0.080 0.000 1.013 122 T CB 0.623 69.449 68.868 -0.071 0.000 1.117 122 T HN 0.415 nan 8.240 nan 0.000 0.533 123 I N 0.654 121.084 120.570 -0.232 0.000 2.163 123 I HA -0.139 5.252 4.170 2.035 0.000 0.243 123 I C 2.729 178.653 176.117 -0.322 0.000 1.085 123 I CA 1.524 62.544 61.300 -0.467 0.000 1.347 123 I CB -1.257 36.405 38.000 -0.563 0.000 1.044 123 I HN 0.752 nan 8.210 nan 0.000 0.408 124 R N 0.599 120.975 120.500 -0.206 0.000 2.127 124 R HA -0.172 5.389 4.340 2.035 0.000 0.238 124 R C 1.896 178.140 176.300 -0.095 0.000 1.134 124 R CA 1.387 57.384 56.100 -0.172 0.000 0.975 124 R CB -0.253 29.958 30.300 -0.147 0.000 0.865 124 R HN 0.432 nan 8.270 nan 0.000 0.447 125 D N 0.617 120.997 120.400 -0.035 0.000 2.097 125 D HA -0.148 5.713 4.640 2.035 0.000 0.195 125 D C 1.408 177.692 176.300 -0.027 0.000 0.989 125 D CA 1.190 55.248 54.000 0.097 0.000 0.827 125 D CB -0.265 40.615 40.800 0.134 0.000 0.966 125 D HN 0.162 nan 8.370 nan 0.000 0.456 126 D N 0.351 120.683 120.400 -0.114 0.000 2.097 126 D HA -0.101 5.760 4.640 2.035 0.000 0.195 126 D C 2.350 178.398 176.300 -0.420 0.000 0.989 126 D CA 0.470 54.299 54.000 -0.285 0.000 0.827 126 D CB -0.285 40.512 40.800 -0.006 0.000 0.966 126 D HN 0.057 nan 8.370 nan 0.000 0.456 127 V N 1.226 120.990 119.914 -0.250 0.000 2.392 127 V HA -0.241 5.100 4.120 2.035 0.000 0.249 127 V C 2.494 178.423 176.094 -0.275 0.000 1.059 127 V CA 1.608 63.629 62.300 -0.466 0.000 1.051 127 V CB -0.356 31.068 31.823 -0.665 0.000 0.658 127 V HN 0.147 nan 8.190 nan 0.000 0.455 128 R N -0.652 119.803 120.500 -0.075 0.000 2.062 128 R HA 0.019 5.580 4.340 2.035 0.000 0.229 128 R C 2.340 178.725 176.300 0.141 0.000 1.128 128 R CA 1.569 57.755 56.100 0.143 0.000 0.960 128 R CB -0.335 30.129 30.300 0.273 0.000 0.855 128 R HN 0.444 nan 8.270 nan 0.000 0.432 129 I N 0.352 120.840 120.570 -0.136 0.000 2.394 129 I HA -0.264 5.127 4.170 2.035 0.000 0.251 129 I C 1.790 177.930 176.117 0.039 0.000 1.136 129 I CA 1.424 62.507 61.300 -0.362 0.000 1.425 129 I CB -0.014 37.403 38.000 -0.972 0.000 1.079 129 I HN 0.291 nan 8.210 nan 0.000 0.425 130 H N -0.337 118.756 119.070 0.038 0.000 2.321 130 H HA -0.243 5.533 4.556 2.034 0.000 0.300 130 H C 2.285 177.782 175.328 0.282 0.000 1.087 130 H CA 1.249 57.417 56.048 0.200 0.000 1.319 130 H CB -0.011 29.994 29.762 0.405 0.000 1.379 130 H HN 0.187 nan 8.280 nan 0.000 0.501 131 R N 1.603 122.347 120.500 0.407 0.000 2.091 131 R HA -0.160 5.401 4.340 2.035 0.000 0.238 131 R C 2.143 178.545 176.300 0.169 0.000 1.136 131 R CA 1.658 57.954 56.100 0.327 0.000 0.959 131 R CB -0.354 30.013 30.300 0.111 0.000 0.856 131 R HN 0.413 nan 8.270 nan 0.000 0.437 132 Q N -0.500 119.384 119.800 0.141 0.000 2.096 132 Q HA -0.148 5.413 4.340 2.035 0.000 0.204 132 Q C 2.099 178.147 176.000 0.081 0.000 0.982 132 Q CA 1.983 57.848 55.803 0.102 0.000 0.850 132 Q CB -0.090 28.721 28.738 0.122 0.000 0.901 132 Q HN 0.255 nan 8.270 nan 0.000 0.422 133 V N 1.191 121.155 119.914 0.083 0.000 2.295 133 V HA -0.260 5.081 4.120 2.035 0.000 0.246 133 V C 2.239 178.328 176.094 -0.009 0.000 1.049 133 V CA 1.497 63.804 62.300 0.012 0.000 1.024 133 V CB -0.550 31.238 31.823 -0.057 0.000 0.648 133 V HN 0.364 nan 8.190 nan 0.000 0.447 134 L N -0.130 121.128 121.223 0.058 0.000 2.127 134 L HA -0.222 5.339 4.340 2.035 0.000 0.211 134 L C 2.331 179.246 176.870 0.075 0.000 1.089 134 L CA 1.531 56.421 54.840 0.083 0.000 0.757 134 L CB -0.812 41.368 42.059 0.202 0.000 0.899 134 L HN 0.367 nan 8.230 nan 0.000 0.434 135 D N 0.001 120.438 120.400 0.063 0.000 2.117 135 D HA -0.132 5.729 4.640 2.035 0.000 0.198 135 D C 2.350 178.663 176.300 0.021 0.000 0.982 135 D CA 1.023 55.041 54.000 0.030 0.000 0.828 135 D CB -0.105 40.698 40.800 0.004 0.000 0.967 135 D HN 0.215 nan 8.370 nan 0.000 0.464 136 R N 0.091 120.605 120.500 0.023 0.000 2.120 136 R HA -0.005 5.556 4.340 2.035 0.000 0.234 136 R C 2.240 178.545 176.300 0.007 0.000 1.123 136 R CA 0.513 56.624 56.100 0.019 0.000 0.975 136 R CB -0.213 30.105 30.300 0.030 0.000 0.866 136 R HN 0.249 nan 8.270 nan 0.000 0.446 137 L N -0.583 120.636 121.223 -0.006 0.000 2.478 137 L HA 0.070 5.631 4.340 2.035 0.000 0.223 137 L C 1.239 178.083 176.870 -0.044 0.000 1.140 137 L CA 0.655 55.481 54.840 -0.024 0.000 0.842 137 L CB -0.092 41.951 42.059 -0.028 0.000 0.953 137 L HN 0.466 nan 8.230 nan 0.000 0.452 138 G N 0.000 108.790 108.800 -0.017 0.000 2.132 138 G HA2 -0.243 4.937 3.960 2.035 0.000 0.234 138 G HA3 -0.243 4.937 3.960 2.035 0.000 0.234 138 G C 0.243 175.137 174.900 -0.010 0.000 0.989 138 G CA 0.019 45.108 45.100 -0.019 0.000 0.676 138 G HN 0.096 nan 8.290 nan 0.000 0.522 139 V N 0.779 120.704 119.914 0.019 0.000 2.655 139 V HA 0.247 5.588 4.120 2.035 0.000 0.300 139 V C 1.661 177.824 176.094 0.115 0.000 1.044 139 V CA 0.719 63.050 62.300 0.051 0.000 1.095 139 V CB 1.192 33.075 31.823 0.099 0.000 0.952 139 V HN 0.466 nan 8.190 nan 0.000 0.485 140 R N 2.517 123.073 120.500 0.093 0.000 2.316 140 R HA 0.275 5.836 4.340 2.035 0.000 0.201 140 R C 0.440 176.846 176.300 0.177 0.000 0.888 140 R CA 0.030 56.214 56.100 0.140 0.000 1.041 140 R CB 0.888 31.230 30.300 0.071 0.000 1.115 140 R HN 0.745 nan 8.270 nan 0.000 0.559 141 Q N 0.530 120.346 119.800 0.028 0.000 2.391 141 Q HA 0.409 5.970 4.340 2.035 0.000 0.279 141 Q C -1.760 174.096 176.000 -0.240 0.000 1.028 141 Q CA -0.571 55.159 55.803 -0.122 0.000 0.836 141 Q CB 2.443 31.164 28.738 -0.028 0.000 1.414 141 Q HN 0.020 nan 8.270 nan 0.000 0.397 142 I N 2.652 122.969 120.570 -0.421 0.000 2.330 142 I HA 0.318 5.708 4.170 2.035 0.000 0.289 142 I C 0.833 176.830 176.117 -0.201 0.000 1.001 142 I CA -0.088 61.009 61.300 -0.339 0.000 1.193 142 I CB 1.727 39.423 38.000 -0.506 0.000 1.345 142 I HN 0.891 nan 8.210 nan 0.000 0.461 143 A N 5.331 128.073 122.820 -0.129 0.000 1.930 143 A HA 0.409 5.950 4.320 2.035 0.000 0.217 143 A C 1.045 178.552 177.584 -0.128 0.000 1.175 143 A CA 1.480 53.464 52.037 -0.089 0.000 0.627 143 A CB -0.044 18.949 19.000 -0.012 0.000 0.815 143 A HN 0.785 nan 8.150 nan 0.000 0.443 144 A N -2.054 120.661 122.820 -0.175 0.000 2.594 144 A HA 0.559 6.100 4.320 2.035 0.000 0.296 144 A C -1.255 176.227 177.584 -0.169 0.000 1.061 144 A CA -0.360 51.601 52.037 -0.127 0.000 0.689 144 A CB 0.967 19.908 19.000 -0.100 0.000 1.280 144 A HN 0.494 nan 8.150 nan 0.000 0.406 145 V N 1.509 121.360 119.914 -0.104 0.000 2.417 145 V HA 0.634 5.975 4.120 2.035 0.000 0.291 145 V C -0.506 175.584 176.094 -0.006 0.000 1.024 145 V CA -0.509 61.710 62.300 -0.135 0.000 0.861 145 V CB 1.472 33.202 31.823 -0.155 0.000 0.985 145 V HN 0.752 nan 8.190 nan 0.000 0.436 146 V N 3.405 123.327 119.914 0.013 0.000 2.531 146 V HA 0.975 6.316 4.120 2.035 0.000 0.301 146 V C 0.328 176.541 176.094 0.198 0.000 1.034 146 V CA -0.188 62.188 62.300 0.127 0.000 0.865 146 V CB 1.752 33.699 31.823 0.207 0.000 0.995 146 V HN 1.061 nan 8.190 nan 0.000 0.424 147 G N 2.477 111.404 108.800 0.211 0.000 2.732 147 G HA2 0.814 5.994 3.960 2.035 0.000 0.296 147 G HA3 0.814 5.994 3.960 2.035 0.000 0.296 147 G C -1.048 173.886 174.900 0.058 0.000 1.448 147 G CA 0.144 45.360 45.100 0.193 0.000 0.911 147 G HN 1.076 nan 8.290 nan 0.000 0.528 151 G N 0.180 109.031 108.800 0.086 0.000 2.462 151 G HA2 -0.067 5.113 3.960 2.035 0.000 0.220 151 G HA3 -0.067 5.113 3.960 2.035 0.000 0.220 151 G C 1.211 176.208 174.900 0.162 0.000 1.121 151 G CA 1.160 46.366 45.100 0.177 0.000 0.758 151 G HN 0.612 nan 8.290 nan 0.000 0.559 152 G N 0.452 109.275 108.800 0.038 0.000 2.484 152 G HA2 -0.065 5.116 3.960 2.035 0.000 0.218 152 G HA3 -0.065 5.116 3.960 2.035 0.000 0.218 152 G C 1.807 176.723 174.900 0.027 0.000 1.130 152 G CA 0.733 45.852 45.100 0.032 0.000 0.784 152 G HN 0.452 nan 8.290 nan 0.000 0.543 153 M N -0.411 119.144 119.600 -0.075 0.000 2.193 153 M HA 0.075 5.775 4.480 2.035 0.000 0.265 153 M C 2.327 178.525 176.300 -0.170 0.000 1.071 153 M CA 1.028 56.137 55.300 -0.318 0.000 1.140 153 M CB -0.310 31.805 32.600 -0.808 0.000 1.369 153 M HN 0.197 nan 8.290 nan 0.000 0.423 154 H N 0.034 119.071 119.070 -0.055 0.000 2.321 154 H HA -0.093 5.683 4.556 2.033 0.000 0.300 154 H C 2.213 177.760 175.328 0.365 0.000 1.087 154 H CA 2.103 58.226 56.048 0.124 0.000 1.319 154 H CB -0.829 29.089 29.762 0.259 0.000 1.379 154 H HN 0.276 nan 8.280 nan 0.000 0.501 155 T N 0.979 115.812 114.554 0.466 0.000 2.624 155 T HA -0.199 5.372 4.350 2.035 0.000 0.268 155 T C 2.187 177.085 174.700 0.329 0.000 1.041 155 T CA 1.545 63.885 62.100 0.400 0.000 1.159 155 T CB -0.513 68.493 68.868 0.230 0.000 0.863 155 T HN 0.186 nan 8.240 nan 0.000 0.434 156 L N 0.625 121.990 121.223 0.236 0.000 2.079 156 L HA -0.117 5.443 4.340 2.035 0.000 0.210 156 L C 2.926 179.988 176.870 0.320 0.000 1.081 156 L CA 1.206 56.183 54.840 0.228 0.000 0.752 156 L CB -0.453 41.750 42.059 0.240 0.000 0.896 156 L HN 0.221 nan 8.230 nan 0.000 0.433 157 E N -0.858 119.511 120.200 0.281 0.000 2.107 157 E HA -0.193 5.377 4.350 2.035 0.000 0.191 157 E C 2.017 178.705 176.600 0.145 0.000 0.982 157 E CA 1.032 57.563 56.400 0.218 0.000 0.809 157 E CB -0.193 29.486 29.700 -0.034 0.000 0.756 157 E HN 0.528 nan 8.360 nan 0.000 0.459 158 W N 1.543 122.935 121.300 0.153 0.000 2.321 158 W HA -0.211 5.668 4.660 2.031 0.000 0.306 158 W C 2.521 179.134 176.519 0.156 0.000 1.217 158 W CA 1.497 58.962 57.345 0.201 0.000 1.257 158 W CB -0.350 29.267 29.460 0.262 0.000 1.145 158 W HN 0.081 nan 8.180 nan 0.000 0.509 159 A N -0.664 122.320 122.820 0.273 0.000 2.032 159 A HA -0.219 5.322 4.320 2.035 0.000 0.221 159 A C 1.502 178.996 177.584 -0.151 0.000 1.165 159 A CA 1.358 53.401 52.037 0.009 0.000 0.645 159 A CB -1.252 17.622 19.000 -0.210 0.000 0.807 159 A HN 0.353 nan 8.150 nan 0.000 0.453 160 F N -1.825 118.144 119.950 0.032 0.000 2.802 160 F HA 0.131 5.877 4.527 2.032 0.000 0.300 160 F C 1.403 177.183 175.800 -0.034 0.000 1.168 160 F CA 0.157 58.132 58.000 -0.041 0.000 1.433 160 F CB -0.419 38.503 39.000 -0.130 0.000 1.115 160 F HN 0.239 nan 8.300 nan 0.000 0.582 161 F N 0.409 120.527 119.950 0.279 0.000 2.502 161 F HA 0.197 5.945 4.527 2.035 0.000 0.298 161 F C 1.605 177.538 175.800 0.222 0.000 1.111 161 F CA 0.519 58.679 58.000 0.267 0.000 1.445 161 F CB -0.383 38.877 39.000 0.434 0.000 1.081 161 F HN 0.032 nan 8.300 nan 0.000 0.558 162 G N 0.366 109.360 108.800 0.323 0.000 2.663 162 G HA2 -0.166 5.014 3.960 2.035 0.000 0.686 162 G HA3 -0.166 5.014 3.960 2.035 0.000 0.686 162 G C -2.278 172.740 174.900 0.197 0.000 1.288 162 G CA -0.533 44.688 45.100 0.202 0.000 0.836 162 G HN -0.066 nan 8.290 nan 0.000 0.584 163 P HA 0.008 nan 4.420 nan 0.000 0.233 163 P C 1.135 178.498 177.300 0.104 0.000 1.167 163 P CA 1.443 64.599 63.100 0.094 0.000 0.770 163 P CB 0.262 31.998 31.700 0.061 0.000 0.837 164 E N -0.881 119.402 120.200 0.139 0.000 2.072 164 E HA -0.208 5.362 4.350 2.035 0.000 0.191 164 E C 1.802 178.518 176.600 0.193 0.000 0.985 164 E CA 1.062 57.548 56.400 0.144 0.000 0.801 164 E CB -0.391 29.397 29.700 0.147 0.000 0.750 164 E HN 0.144 nan 8.360 nan 0.000 0.452 165 Y N -0.550 119.808 120.300 0.096 0.000 2.396 165 Y HA 0.250 6.021 4.550 2.035 0.000 0.292 165 Y C -0.078 175.885 175.900 0.105 0.000 1.128 165 Y CA 0.288 58.441 58.100 0.089 0.000 1.194 165 Y CB 0.828 39.339 38.460 0.086 0.000 1.124 165 Y HN -0.207 nan 8.280 nan 0.000 0.543 166 V N 3.086 123.044 119.914 0.074 0.000 2.378 166 V HA 0.311 5.651 4.120 2.035 0.000 0.288 166 V C 0.479 176.585 176.094 0.019 0.000 1.016 166 V CA -0.561 61.732 62.300 -0.012 0.000 0.840 166 V CB 1.580 33.505 31.823 0.169 0.000 0.994 166 V HN 0.233 nan 8.190 nan 0.000 0.431 167 R N 2.554 123.036 120.500 -0.030 0.000 2.100 167 R HA 0.226 5.787 4.340 2.035 0.000 0.220 167 R C 0.086 176.390 176.300 0.007 0.000 1.091 167 R CA 0.674 56.767 56.100 -0.011 0.000 0.986 167 R CB 0.352 30.631 30.300 -0.035 0.000 0.888 167 R HN 0.518 nan 8.270 nan 0.000 0.444 168 K N 0.532 120.943 120.400 0.019 0.000 2.532 168 K HA 0.424 5.965 4.320 2.035 0.000 0.265 168 K C -1.042 175.637 176.600 0.131 0.000 0.948 168 K CA -0.608 55.740 56.287 0.102 0.000 0.842 168 K CB 2.827 35.377 32.500 0.083 0.000 1.392 168 K HN -0.039 nan 8.250 nan 0.000 0.436 169 I N -1.981 118.702 120.570 0.187 0.000 2.689 169 I HA 0.651 6.042 4.170 2.035 0.000 0.299 169 I C -0.820 175.348 176.117 0.085 0.000 1.059 169 I CA -1.133 60.242 61.300 0.125 0.000 1.055 169 I CB 2.128 40.182 38.000 0.090 0.000 1.243 169 I HN 0.196 nan 8.210 nan 0.000 0.425 170 V N 4.855 124.800 119.914 0.051 0.000 2.383 170 V HA 0.367 5.708 4.120 2.035 0.000 0.264 170 V C -2.441 173.672 176.094 0.033 0.000 1.001 170 V CA -1.115 61.167 62.300 -0.030 0.000 0.828 170 V CB 0.981 32.794 31.823 -0.018 0.000 1.069 170 V HN 0.659 nan 8.190 nan 0.000 0.451 171 P HA 0.479 nan 4.420 nan 0.000 0.286 171 P C -0.676 176.677 177.300 0.090 0.000 1.269 171 P CA -0.057 63.085 63.100 0.071 0.000 0.787 171 P CB 1.579 33.323 31.700 0.073 0.000 0.920 172 I N 2.079 122.696 120.570 0.078 0.000 2.436 172 I HA 0.459 5.850 4.170 2.035 0.000 0.289 172 I C 0.226 176.396 176.117 0.088 0.000 1.010 172 I CA -1.034 60.321 61.300 0.091 0.000 1.098 172 I CB 1.757 39.766 38.000 0.015 0.000 1.266 172 I HN 0.445 nan 8.210 nan 0.000 0.434 173 A N 3.490 126.504 122.820 0.322 0.000 2.251 173 A HA -0.133 5.408 4.320 2.035 0.000 0.283 173 A C 0.155 177.906 177.584 0.279 0.000 1.415 173 A CA 1.419 53.743 52.037 0.477 0.000 0.742 173 A CB -1.552 17.683 19.000 0.393 0.000 1.151 173 A HN 0.866 nan 8.150 nan 0.000 0.354 174 T N -0.958 113.724 114.554 0.213 0.000 2.671 174 T HA 0.842 6.412 4.350 2.035 0.000 0.300 174 T C -0.284 174.204 174.700 -0.352 0.000 1.238 174 T CA 0.639 62.478 62.100 -0.435 0.000 1.020 174 T CB 1.389 70.138 68.868 -0.197 0.000 1.503 174 T HN 2.110 nan 8.240 nan 0.000 0.497 175 S N -0.673 114.883 115.700 -0.239 0.000 2.627 175 S HA 0.442 6.133 4.470 2.035 0.000 0.283 175 S C 0.879 175.579 174.600 0.167 0.000 1.127 175 S CA -0.600 57.601 58.200 0.002 0.000 0.863 175 S CB 0.889 64.198 63.200 0.183 0.000 1.121 175 S HN 0.842 nan 8.310 nan 0.000 0.479 176 C N 0.505 119.861 119.300 0.094 0.000 2.481 176 C HA 0.418 6.099 4.460 2.035 0.000 0.275 176 C C 1.225 176.074 174.990 -0.234 0.000 1.419 176 C CA 0.178 59.219 59.018 0.038 0.000 1.773 176 C CB -1.479 26.255 27.740 -0.010 0.000 1.862 176 C HN 0.844 nan 8.230 nan 0.000 0.530 177 R N -0.125 120.317 120.500 -0.097 0.000 2.664 177 R HA 0.289 5.849 4.340 2.035 0.000 0.266 177 R C -1.342 175.010 176.300 0.086 0.000 1.046 177 R CA -0.505 55.501 56.100 -0.158 0.000 0.885 177 R CB 0.587 30.812 30.300 -0.124 0.000 1.254 177 R HN 0.042 nan 8.270 nan 0.000 0.465 178 Q N 1.817 121.680 119.800 0.106 0.000 2.286 178 Q HA 0.124 5.684 4.340 2.035 0.000 0.290 178 Q C -0.961 175.109 176.000 0.117 0.000 1.049 178 Q CA 0.639 56.531 55.803 0.148 0.000 0.923 178 Q CB 0.759 29.581 28.738 0.141 0.000 1.183 178 Q HN 0.559 nan 8.270 nan 0.000 0.383 179 S N 1.841 117.630 115.700 0.149 0.000 2.681 179 S HA 0.667 6.358 4.470 2.035 0.000 0.299 179 S C 1.068 175.762 174.600 0.158 0.000 1.113 179 S CA -0.511 57.778 58.200 0.148 0.000 1.013 179 S CB 1.523 64.834 63.200 0.185 0.000 1.076 179 S HN 0.748 nan 8.310 nan 0.000 0.534 180 G N 0.408 109.297 108.800 0.148 0.000 2.442 180 G HA2 -0.182 4.999 3.960 2.035 0.000 0.219 180 G HA3 -0.182 4.999 3.960 2.035 0.000 0.219 180 G C 1.130 176.144 174.900 0.190 0.000 1.141 180 G CA 0.496 45.678 45.100 0.136 0.000 0.763 180 G HN 0.837 nan 8.290 nan 0.000 0.554 181 W N 0.564 121.880 121.300 0.027 0.000 2.332 181 W HA -0.221 5.663 4.660 2.039 0.000 0.321 181 W C 2.422 179.016 176.519 0.126 0.000 1.219 181 W CA 1.560 58.939 57.345 0.056 0.000 1.277 181 W CB -0.524 28.985 29.460 0.083 0.000 1.161 181 W HN 0.274 nan 8.180 nan 0.000 0.476 182 C N 0.687 120.106 119.300 0.198 0.000 2.446 182 C HA -0.096 5.585 4.460 2.035 0.000 0.277 182 C C 3.131 178.231 174.990 0.182 0.000 1.275 182 C CA 1.516 60.593 59.018 0.098 0.000 1.727 182 C CB -1.633 26.157 27.740 0.083 0.000 2.010 182 C HN 0.511 nan 8.230 nan 0.000 0.486 183 A N 0.826 123.736 122.820 0.151 0.000 1.917 183 A HA -0.065 5.476 4.320 2.035 0.000 0.219 183 A C 2.363 179.983 177.584 0.059 0.000 1.182 183 A CA 2.382 54.506 52.037 0.144 0.000 0.633 183 A CB -0.922 18.142 19.000 0.107 0.000 0.819 183 A HN 0.602 nan 8.150 nan 0.000 0.448 184 A N -1.640 121.134 122.820 -0.076 0.000 1.898 184 A HA -0.116 5.425 4.320 2.035 0.000 0.216 184 A C 2.006 179.360 177.584 -0.384 0.000 1.181 184 A CA 1.289 53.171 52.037 -0.257 0.000 0.620 184 A CB -0.880 17.888 19.000 -0.387 0.000 0.819 184 A HN 0.746 nan 8.150 nan 0.000 0.442 185 W N -1.188 119.864 121.300 -0.414 0.000 2.358 185 W HA -0.096 5.785 4.660 2.036 0.000 0.303 185 W C 1.998 178.195 176.519 -0.537 0.000 1.208 185 W CA 0.889 57.879 57.345 -0.593 0.000 1.274 185 W CB -0.461 28.458 29.460 -0.901 0.000 1.138 185 W HN 0.364 nan 8.180 nan 0.000 0.515 186 F N -0.133 119.866 119.950 0.081 0.000 2.206 186 F HA -0.127 5.617 4.527 2.029 0.000 0.298 186 F C 2.331 178.159 175.800 0.047 0.000 1.090 186 F CA 1.492 59.547 58.000 0.091 0.000 1.323 186 F CB -0.834 38.251 39.000 0.142 0.000 1.028 186 F HN -0.186 nan 8.300 nan 0.000 0.492 187 E N 0.528 120.815 120.200 0.145 0.000 2.051 187 E HA -0.162 5.408 4.350 2.035 0.000 0.192 187 E C 2.036 178.613 176.600 -0.038 0.000 0.991 187 E CA 2.151 58.585 56.400 0.057 0.000 0.799 187 E CB -0.639 29.089 29.700 0.047 0.000 0.748 187 E HN 0.196 nan 8.360 nan 0.000 0.449 188 T N 0.858 115.357 114.554 -0.092 0.000 2.653 188 T HA -0.270 5.300 4.350 2.035 0.000 0.268 188 T C 1.819 176.460 174.700 -0.099 0.000 1.035 188 T CA 1.961 63.986 62.100 -0.125 0.000 1.154 188 T CB -0.346 68.403 68.868 -0.199 0.000 0.862 188 T HN 0.331 nan 8.240 nan 0.000 0.441 189 Q N 0.220 119.992 119.800 -0.047 0.000 2.050 189 Q HA -0.052 5.509 4.340 2.035 0.000 0.202 189 Q C 2.719 178.668 176.000 -0.085 0.000 0.980 189 Q CA 1.212 57.003 55.803 -0.021 0.000 0.840 189 Q CB -0.162 28.651 28.738 0.126 0.000 0.898 189 Q HN 0.470 nan 8.270 nan 0.000 0.424 190 R N 0.575 121.011 120.500 -0.107 0.000 2.091 190 R HA -0.170 5.391 4.340 2.035 0.000 0.238 190 R C 2.280 178.080 176.300 -0.833 0.000 1.136 190 R CA 1.423 57.255 56.100 -0.447 0.000 0.959 190 R CB -0.241 29.782 30.300 -0.462 0.000 0.856 190 R HN 0.394 nan 8.270 nan 0.000 0.437 191 Q N -0.019 119.485 119.800 -0.494 0.000 2.135 191 Q HA -0.194 5.367 4.340 2.035 0.000 0.204 191 Q C 2.365 178.236 176.000 -0.215 0.000 0.981 191 Q CA 1.555 57.183 55.803 -0.291 0.000 0.856 191 Q CB -0.257 28.436 28.738 -0.075 0.000 0.902 191 Q HN 0.423 nan 8.270 nan 0.000 0.425 192 C N 0.154 119.334 119.300 -0.199 0.000 2.403 192 C HA -0.165 5.516 4.460 2.035 0.000 0.277 192 C C 2.461 177.345 174.990 -0.177 0.000 1.248 192 C CA 0.596 59.523 59.018 -0.151 0.000 1.762 192 C CB -0.894 26.761 27.740 -0.141 0.000 2.014 192 C HN 0.464 nan 8.230 nan 0.000 0.486 193 I N -0.852 119.546 120.570 -0.287 0.000 2.277 193 I HA -0.141 5.249 4.170 2.035 0.000 0.243 193 I C 2.387 178.270 176.117 -0.389 0.000 1.094 193 I CA 1.342 62.450 61.300 -0.321 0.000 1.393 193 I CB -0.559 37.226 38.000 -0.359 0.000 1.078 193 I HN 0.214 nan 8.210 nan 0.000 0.417 194 Y N 1.058 121.086 120.300 -0.453 0.000 2.193 194 Y HA -0.274 5.498 4.550 2.036 0.000 0.285 194 Y C 2.146 177.974 175.900 -0.120 0.000 1.166 194 Y CA 0.868 58.717 58.100 -0.419 0.000 1.181 194 Y CB -1.150 37.205 38.460 -0.174 0.000 0.976 194 Y HN 0.250 nan 8.280 nan 0.000 0.520 195 D N -0.517 119.922 120.400 0.066 0.000 2.355 195 D HA -0.055 5.805 4.640 2.035 0.000 0.218 195 D C 0.149 176.485 176.300 0.059 0.000 1.004 195 D CA 0.443 54.484 54.000 0.069 0.000 0.880 195 D CB -0.233 40.586 40.800 0.032 0.000 0.911 195 D HN 0.246 nan 8.370 nan 0.000 0.528 196 D N 1.238 121.666 120.400 0.047 0.000 2.343 196 D HA 0.018 5.878 4.640 2.035 0.000 0.255 196 D C -1.448 174.930 176.300 0.129 0.000 1.187 196 D CA -1.748 52.288 54.000 0.060 0.000 0.875 196 D CB 1.855 42.671 40.800 0.026 0.000 1.136 196 D HN -0.012 nan 8.370 nan 0.000 0.469 197 P HA -0.092 nan 4.420 nan 0.000 0.228 197 P C 0.717 178.089 177.300 0.120 0.000 1.151 197 P CA 0.697 63.862 63.100 0.109 0.000 0.770 197 P CB 0.414 32.157 31.700 0.071 0.000 0.786 198 K N -1.405 119.064 120.400 0.114 0.000 2.418 198 K HA -0.082 5.459 4.320 2.035 0.000 0.195 198 K C 2.017 178.718 176.600 0.168 0.000 1.035 198 K CA 0.296 56.649 56.287 0.111 0.000 1.003 198 K CB -0.398 32.142 32.500 0.066 0.000 0.793 198 K HN 0.155 nan 8.250 nan 0.000 0.494 199 Y N 1.363 121.704 120.300 0.069 0.000 2.181 199 Y HA -0.157 5.614 4.550 2.036 0.000 0.288 199 Y C 0.543 176.588 175.900 0.242 0.000 1.146 199 Y CA 1.079 59.259 58.100 0.135 0.000 1.164 199 Y CB 0.093 38.633 38.460 0.134 0.000 0.982 199 Y HN -0.058 nan 8.280 nan 0.000 0.515 200 L N 1.935 123.207 121.223 0.082 0.000 3.678 200 L HA -0.368 5.193 4.340 2.035 0.000 0.425 200 L C -0.122 176.629 176.870 -0.199 0.000 1.240 200 L CA 0.896 55.726 54.840 -0.017 0.000 0.876 200 L CB -1.838 40.231 42.059 0.017 0.000 1.766 200 L HN 0.468 nan 8.230 nan 0.000 0.917 201 D N -0.608 119.576 120.400 -0.359 0.000 3.076 201 D HA -0.183 5.678 4.640 2.035 0.000 0.218 201 D C 1.222 177.161 176.300 -0.602 0.000 1.156 201 D CA 2.265 56.047 54.000 -0.364 0.000 0.921 201 D CB -1.053 39.685 40.800 -0.103 0.000 1.113 201 D HN 0.958 nan 8.370 nan 0.000 0.418 202 G N -0.752 107.374 108.800 -1.123 0.000 2.176 202 G HA2 -0.300 4.881 3.960 2.035 0.000 0.232 202 G HA3 -0.300 4.881 3.960 2.035 0.000 0.232 202 G C 0.577 175.272 174.900 -0.343 0.000 0.986 202 G CA 0.383 45.198 45.100 -0.475 0.000 0.643 202 G HN 0.398 nan 8.290 nan 0.000 0.522 203 E N 0.000 120.030 120.200 -0.283 0.000 2.463 203 E HA 0.166 5.736 4.350 2.035 0.000 0.193 203 E C 0.922 177.402 176.600 -0.200 0.000 1.041 203 E CA -0.255 56.007 56.400 -0.230 0.000 0.879 203 E CB -0.213 29.411 29.700 -0.127 0.000 0.997 203 E HN 0.822 nan 8.360 nan 0.000 0.478 204 Y N 1.235 121.482 120.300 -0.088 0.000 2.805 204 Y HA 0.053 5.824 4.550 2.035 0.000 0.337 204 Y C 0.485 176.386 175.900 0.002 0.000 1.252 204 Y CA -1.305 56.782 58.100 -0.022 0.000 1.515 204 Y CB 0.086 38.558 38.460 0.021 0.000 1.305 204 Y HN -0.242 nan 8.280 nan 0.000 0.600 205 D N 2.659 123.135 120.400 0.127 0.000 2.389 205 D HA -0.034 5.827 4.640 2.035 0.000 0.247 205 D C 0.792 177.202 176.300 0.183 0.000 1.128 205 D CA -0.217 53.825 54.000 0.070 0.000 0.884 205 D CB 1.629 42.463 40.800 0.056 0.000 1.194 205 D HN 0.614 nan 8.370 nan 0.000 0.441 206 V N 3.072 123.051 119.914 0.108 0.000 2.660 206 V HA -0.173 5.168 4.120 2.035 0.000 0.257 206 V C 0.637 176.835 176.094 0.172 0.000 1.088 206 V CA 1.973 64.383 62.300 0.184 0.000 1.106 206 V CB -0.257 31.617 31.823 0.086 0.000 0.686 206 V HN 0.599 nan 8.190 nan 0.000 0.481 207 D N -0.503 119.961 120.400 0.107 0.000 2.463 207 D HA 0.172 6.033 4.640 2.035 0.000 0.224 207 D C -0.072 176.275 176.300 0.079 0.000 1.174 207 D CA 0.178 54.218 54.000 0.067 0.000 0.829 207 D CB 0.567 41.380 40.800 0.021 0.000 0.993 207 D HN 0.465 nan 8.370 nan 0.000 0.497 208 D N 1.005 121.480 120.400 0.126 0.000 2.772 208 D HA 0.030 5.891 4.640 2.035 0.000 0.326 208 D C -0.042 176.327 176.300 0.115 0.000 1.207 208 D CA -0.301 53.762 54.000 0.105 0.000 0.777 208 D CB 0.356 41.212 40.800 0.094 0.000 1.169 208 D HN -0.218 nan 8.370 nan 0.000 0.506 209 Q N 0.957 120.794 119.800 0.062 0.000 2.432 209 Q HA 0.171 5.732 4.340 2.035 0.000 0.264 209 Q C -1.944 173.969 176.000 -0.145 0.000 1.035 209 Q CA -1.125 54.603 55.803 -0.125 0.000 0.908 209 Q CB 0.397 29.097 28.738 -0.063 0.000 1.280 209 Q HN 0.317 nan 8.270 nan 0.000 0.455 210 P HA 0.012 nan 4.420 nan 0.000 0.249 210 P C 0.594 177.844 177.300 -0.084 0.000 1.737 210 P CA 0.220 63.258 63.100 -0.103 0.000 1.128 210 P CB -0.097 31.569 31.700 -0.056 0.000 1.942 211 V N 3.071 122.955 119.914 -0.049 0.000 2.427 211 V HA -0.224 5.117 4.120 2.035 0.000 0.248 211 V C 2.622 178.701 176.094 -0.025 0.000 1.051 211 V CA 1.632 63.915 62.300 -0.028 0.000 1.048 211 V CB -0.604 31.217 31.823 -0.003 0.000 0.666 211 V HN 0.369 nan 8.190 nan 0.000 0.456 212 R N 0.497 120.983 120.500 -0.023 0.000 2.066 212 R HA -0.072 5.489 4.340 2.035 0.000 0.232 212 R C 2.481 178.753 176.300 -0.048 0.000 1.131 212 R CA 1.524 57.609 56.100 -0.026 0.000 0.955 212 R CB -1.452 28.838 30.300 -0.017 0.000 0.851 212 R HN 0.533 nan 8.270 nan 0.000 0.432 213 G N 1.932 110.698 108.800 -0.058 0.000 2.491 213 G HA2 -0.258 4.922 3.960 2.035 0.000 0.218 213 G HA3 -0.258 4.922 3.960 2.035 0.000 0.218 213 G C 1.651 176.476 174.900 -0.125 0.000 1.180 213 G CA 0.595 45.639 45.100 -0.094 0.000 0.774 213 G HN 0.171 nan 8.290 nan 0.000 0.562 214 L N -0.159 120.997 121.223 -0.112 0.000 1.989 214 L HA -0.112 5.448 4.340 2.035 0.000 0.211 214 L C 2.946 179.766 176.870 -0.084 0.000 1.071 214 L CA 1.647 56.414 54.840 -0.121 0.000 0.749 214 L CB -0.408 41.615 42.059 -0.061 0.000 0.890 214 L HN 0.358 nan 8.230 nan 0.000 0.431 215 E N -0.799 119.380 120.200 -0.034 0.000 2.065 215 E HA -0.264 5.307 4.350 2.035 0.000 0.201 215 E C 1.940 178.484 176.600 -0.094 0.000 1.016 215 E CA 2.253 58.636 56.400 -0.029 0.000 0.818 215 E CB -0.011 29.676 29.700 -0.021 0.000 0.749 215 E HN 0.524 nan 8.360 nan 0.000 0.453 216 T N 0.686 115.179 114.554 -0.100 0.000 2.674 216 T HA -0.168 5.403 4.350 2.035 0.000 0.265 216 T C 1.946 176.553 174.700 -0.155 0.000 1.039 216 T CA 1.299 63.331 62.100 -0.113 0.000 1.150 216 T CB -0.417 68.396 68.868 -0.091 0.000 0.864 216 T HN 0.305 nan 8.240 nan 0.000 0.427 217 A N 2.000 124.707 122.820 -0.190 0.000 1.896 217 A HA -0.269 5.272 4.320 2.035 0.000 0.220 217 A C 2.286 179.693 177.584 -0.295 0.000 1.206 217 A CA 2.475 54.367 52.037 -0.242 0.000 0.647 217 A CB -0.642 18.139 19.000 -0.365 0.000 0.828 217 A HN 0.341 nan 8.150 nan 0.000 0.455 218 R N -0.075 120.212 120.500 -0.355 0.000 2.090 218 R HA -0.013 5.548 4.340 2.035 0.000 0.228 218 R C 2.018 178.103 176.300 -0.358 0.000 1.110 218 R CA 1.918 57.753 56.100 -0.443 0.000 0.973 218 R CB -0.459 29.509 30.300 -0.554 0.000 0.869 218 R HN 0.607 nan 8.270 nan 0.000 0.440 219 K N -0.086 120.161 120.400 -0.256 0.000 2.044 219 K HA -0.145 5.396 4.320 2.035 0.000 0.210 219 K C 2.042 178.490 176.600 -0.254 0.000 1.049 219 K CA 2.043 58.196 56.287 -0.224 0.000 0.927 219 K CB -0.319 32.089 32.500 -0.153 0.000 0.713 219 K HN 0.182 nan 8.250 nan 0.000 0.443 220 I N 0.886 121.310 120.570 -0.242 0.000 2.099 220 I HA -0.322 5.069 4.170 2.035 0.000 0.239 220 I C 2.546 178.388 176.117 -0.458 0.000 1.066 220 I CA 1.373 62.515 61.300 -0.263 0.000 1.324 220 I CB -0.475 37.433 38.000 -0.154 0.000 1.037 220 I HN 0.182 nan 8.210 nan 0.000 0.401 221 A N 0.939 123.460 122.820 -0.498 0.000 1.883 221 A HA -0.248 5.292 4.320 2.035 0.000 0.217 221 A C 2.076 178.958 177.584 -1.171 0.000 1.186 221 A CA 2.173 53.743 52.037 -0.779 0.000 0.624 221 A CB -0.805 17.905 19.000 -0.484 0.000 0.822 221 A HN 0.450 nan 8.150 nan 0.000 0.444 222 N N -0.110 118.143 118.700 -0.746 0.000 2.223 222 N HA -0.084 5.877 4.740 2.035 0.000 0.185 222 N C 1.607 176.894 175.510 -0.372 0.000 1.016 222 N CA 1.180 53.905 53.050 -0.542 0.000 0.863 222 N CB -0.409 37.900 38.487 -0.297 0.000 0.983 222 N HN 0.529 nan 8.380 nan 0.000 0.429 223 L N 0.645 121.655 121.223 -0.355 0.000 2.131 223 L HA -0.074 5.486 4.340 2.035 0.000 0.206 223 L C 2.313 178.992 176.870 -0.318 0.000 1.087 223 L CA 1.205 55.904 54.840 -0.235 0.000 0.767 223 L CB -0.630 41.310 42.059 -0.198 0.000 0.917 223 L HN 0.288 nan 8.230 nan 0.000 0.441 224 T N -3.483 110.729 114.554 -0.570 0.000 2.929 224 T HA -0.207 5.364 4.350 2.035 0.000 0.271 224 T C 1.539 176.121 174.700 -0.196 0.000 1.085 224 T CA 0.875 62.608 62.100 -0.611 0.000 1.125 224 T CB -0.434 67.806 68.868 -1.046 0.000 0.874 224 T HN 0.196 nan 8.240 nan 0.000 0.494 225 Y N 1.324 121.545 120.300 -0.131 0.000 2.583 225 Y HA 0.396 6.165 4.550 2.031 0.000 0.293 225 Y C 1.338 177.277 175.900 0.066 0.000 1.157 225 Y CA -0.708 57.420 58.100 0.047 0.000 1.315 225 Y CB -0.288 38.206 38.460 0.057 0.000 1.021 225 Y HN 0.155 nan 8.280 nan 0.000 0.536 226 K N 0.395 120.879 120.400 0.141 0.000 2.210 226 K HA 0.496 6.037 4.320 2.035 0.000 0.236 226 K C 0.437 177.093 176.600 0.094 0.000 1.016 226 K CA -0.366 55.990 56.287 0.116 0.000 0.913 226 K CB 1.619 34.173 32.500 0.089 0.000 1.141 226 K HN 0.086 nan 8.250 nan 0.000 0.462 227 S N -1.076 114.675 115.700 0.086 0.000 2.689 227 S HA 0.333 6.024 4.470 2.035 0.000 0.306 227 S C 0.983 175.614 174.600 0.052 0.000 1.104 227 S CA -0.703 57.538 58.200 0.069 0.000 0.973 227 S CB 2.213 65.454 63.200 0.068 0.000 1.121 227 S HN 0.623 nan 8.310 nan 0.000 0.523 228 K N 0.694 121.120 120.400 0.043 0.000 2.001 228 K HA 0.051 5.591 4.320 2.035 0.000 0.208 228 K C -1.068 175.554 176.600 0.037 0.000 1.048 228 K CA 1.280 57.590 56.287 0.039 0.000 0.932 228 K CB -1.370 31.150 32.500 0.033 0.000 0.715 228 K HN 0.432 nan 8.250 nan 0.000 0.437 229 P HA -0.143 nan 4.420 nan 0.000 0.216 229 P C 0.836 178.150 177.300 0.024 0.000 1.150 229 P CA 1.855 64.966 63.100 0.018 0.000 0.837 229 P CB -0.037 31.666 31.700 0.006 0.000 0.786 230 A N -0.942 121.896 122.820 0.031 0.000 1.873 230 A HA -0.176 5.365 4.320 2.035 0.000 0.215 230 A C 2.124 179.721 177.584 0.022 0.000 1.186 230 A CA 1.784 53.837 52.037 0.026 0.000 0.616 230 A CB -1.367 17.659 19.000 0.043 0.000 0.823 230 A HN 0.031 nan 8.150 nan 0.000 0.442 231 M N -0.065 119.567 119.600 0.052 0.000 2.175 231 M HA -0.101 5.600 4.480 2.035 0.000 0.264 231 M C 1.316 177.688 176.300 0.119 0.000 1.063 231 M CA 1.264 56.622 55.300 0.095 0.000 1.119 231 M CB -1.444 31.224 32.600 0.114 0.000 1.377 231 M HN 0.332 nan 8.290 nan 0.000 0.415 232 D N 0.489 120.942 120.400 0.088 0.000 2.144 232 D HA -0.143 5.717 4.640 2.035 0.000 0.199 232 D C 1.948 178.323 176.300 0.125 0.000 0.984 232 D CA 1.122 55.184 54.000 0.102 0.000 0.834 232 D CB -0.165 40.671 40.800 0.060 0.000 0.955 232 D HN 0.475 nan 8.370 nan 0.000 0.465 233 E N 0.054 120.291 120.200 0.062 0.000 2.106 233 E HA -0.103 5.468 4.350 2.035 0.000 0.192 233 E C 2.125 178.730 176.600 0.008 0.000 0.984 233 E CA 0.372 56.809 56.400 0.061 0.000 0.806 233 E CB 0.112 29.815 29.700 0.005 0.000 0.750 233 E HN 0.119 nan 8.360 nan 0.000 0.458 234 R N -0.370 120.046 120.500 -0.139 0.000 2.119 234 R HA 0.001 5.562 4.340 2.035 0.000 0.222 234 R C -0.237 175.594 176.300 -0.781 0.000 1.088 234 R CA 0.706 56.510 56.100 -0.493 0.000 0.984 234 R CB 0.312 30.215 30.300 -0.662 0.000 0.884 234 R HN -0.043 nan 8.270 nan 0.000 0.447 235 F N 0.316 120.203 119.950 -0.106 0.000 2.612 235 F HA 0.283 6.029 4.527 2.032 0.000 0.332 235 F C -0.246 175.525 175.800 -0.049 0.000 1.167 235 F CA -1.133 56.780 58.000 -0.145 0.000 0.970 235 F CB 1.554 40.477 39.000 -0.127 0.000 1.234 235 F HN 0.125 nan 8.300 nan 0.000 0.453 236 H N 0.199 119.336 119.070 0.112 0.000 3.218 236 H HA 0.807 6.584 4.556 2.034 0.000 0.303 236 H C -0.844 174.519 175.328 0.058 0.000 1.605 236 H CA -1.331 54.758 56.048 0.069 0.000 1.298 236 H CB 1.157 30.937 29.762 0.030 0.000 1.856 236 H HN 0.404 nan 8.280 nan 0.000 0.656 270 P HA 0.144 nan 4.420 nan 0.000 0.274 270 P C 0.522 177.897 177.300 0.124 0.000 1.237 270 P CA 0.082 63.191 63.100 0.014 0.000 0.793 270 P CB 0.796 32.502 31.700 0.011 0.000 0.977 271 I N 0.488 121.102 120.570 0.074 0.000 2.423 271 I HA -0.271 5.120 4.170 2.035 0.000 0.254 271 I C 1.908 178.012 176.117 -0.022 0.000 1.151 271 I CA 1.485 62.803 61.300 0.029 0.000 1.421 271 I CB -0.380 37.633 38.000 0.022 0.000 1.079 271 I HN 0.325 nan 8.210 nan 0.000 0.431 272 E N 0.762 120.968 120.200 0.009 0.000 2.130 272 E HA -0.234 5.337 4.350 2.035 0.000 0.196 272 E C 2.218 178.820 176.600 0.003 0.000 0.998 272 E CA 1.486 57.887 56.400 0.003 0.000 0.806 272 E CB -0.455 29.256 29.700 0.017 0.000 0.738 272 E HN 0.530 nan 8.360 nan 0.000 0.459 273 A N 0.307 123.159 122.820 0.053 0.000 2.119 273 A HA -0.051 5.490 4.320 2.035 0.000 0.217 273 A C 2.346 179.940 177.584 0.016 0.000 1.153 273 A CA 0.667 52.780 52.037 0.127 0.000 0.692 273 A CB -0.359 18.820 19.000 0.298 0.000 0.799 273 A HN 0.140 nan 8.150 nan 0.000 0.458 274 V N -0.165 119.541 119.914 -0.347 0.000 2.324 274 V HA -0.284 5.057 4.120 2.035 0.000 0.250 274 V C 2.841 178.822 176.094 -0.189 0.000 1.060 274 V CA 2.405 64.303 62.300 -0.671 0.000 1.042 274 V CB -0.890 30.545 31.823 -0.647 0.000 0.650 274 V HN 0.707 nan 8.190 nan 0.000 0.450 275 S N 0.563 116.202 115.700 -0.101 0.000 2.359 275 S HA -0.250 5.441 4.470 2.035 0.000 0.222 275 S C 2.260 176.872 174.600 0.020 0.000 1.038 275 S CA 2.587 60.766 58.200 -0.036 0.000 1.051 275 S CB -0.434 62.751 63.200 -0.024 0.000 0.944 275 S HN 0.830 nan 8.310 nan 0.000 0.433 276 S N -0.506 115.229 115.700 0.059 0.000 2.436 276 S HA -0.057 5.634 4.470 2.035 0.000 0.228 276 S C 1.787 176.495 174.600 0.181 0.000 1.014 276 S CA 0.807 59.061 58.200 0.089 0.000 0.950 276 S CB -0.947 62.294 63.200 0.068 0.000 0.784 276 S HN 0.734 nan 8.310 nan 0.000 0.504 277 Y N 2.430 122.805 120.300 0.124 0.000 2.207 277 Y HA -0.066 5.703 4.550 2.033 0.000 0.287 277 Y C 1.831 177.812 175.900 0.136 0.000 1.156 277 Y CA 1.631 59.868 58.100 0.228 0.000 1.182 277 Y CB -0.404 38.260 38.460 0.341 0.000 0.979 277 Y HN 0.237 nan 8.280 nan 0.000 0.521 278 L N -0.216 121.004 121.223 -0.006 0.000 2.072 278 L HA -0.163 5.398 4.340 2.035 0.000 0.205 278 L C 2.641 179.442 176.870 -0.115 0.000 1.079 278 L CA 1.021 55.779 54.840 -0.136 0.000 0.752 278 L CB -0.487 41.547 42.059 -0.042 0.000 0.906 278 L HN 0.096 nan 8.230 nan 0.000 0.436 279 R N -0.928 119.561 120.500 -0.018 0.000 2.115 279 R HA -0.157 5.404 4.340 2.035 0.000 0.230 279 R C 2.089 178.429 176.300 0.067 0.000 1.111 279 R CA 1.040 57.149 56.100 0.015 0.000 0.976 279 R CB -0.580 29.740 30.300 0.034 0.000 0.870 279 R HN 0.313 nan 8.270 nan 0.000 0.445 280 Y N 2.844 123.088 120.300 -0.093 0.000 2.079 280 Y HA -0.249 5.523 4.550 2.036 0.000 0.267 280 Y C 2.246 178.102 175.900 -0.074 0.000 1.104 280 Y CA 1.351 59.410 58.100 -0.068 0.000 1.086 280 Y CB -0.902 37.525 38.460 -0.056 0.000 0.989 280 Y HN -0.030 nan 8.280 nan 0.000 0.477 281 Q N 0.575 120.103 119.800 -0.453 0.000 2.045 281 Q HA -0.343 5.218 4.340 2.035 0.000 0.215 281 Q C 2.403 178.314 176.000 -0.147 0.000 1.026 281 Q CA 2.557 58.093 55.803 -0.446 0.000 0.885 281 Q CB -1.438 27.020 28.738 -0.466 0.000 0.984 281 Q HN 0.631 nan 8.270 nan 0.000 0.414 282 A N 0.757 123.507 122.820 -0.116 0.000 1.902 282 A HA -0.227 5.313 4.320 2.035 0.000 0.217 282 A C 2.158 179.795 177.584 0.088 0.000 1.181 282 A CA 1.718 53.736 52.037 -0.032 0.000 0.623 282 A CB -0.568 18.381 19.000 -0.086 0.000 0.818 282 A HN 0.439 nan 8.150 nan 0.000 0.443 283 Q N -0.140 119.705 119.800 0.076 0.000 2.061 283 Q HA -0.234 5.327 4.340 2.035 0.000 0.204 283 Q C 2.195 178.270 176.000 0.125 0.000 0.984 283 Q CA 2.135 57.996 55.803 0.097 0.000 0.846 283 Q CB -0.238 28.557 28.738 0.095 0.000 0.902 283 Q HN 0.860 nan 8.270 nan 0.000 0.421 284 K N -0.163 120.324 120.400 0.146 0.000 2.057 284 K HA -0.186 5.355 4.320 2.035 0.000 0.207 284 K C 1.920 178.622 176.600 0.171 0.000 1.049 284 K CA 1.431 57.809 56.287 0.152 0.000 0.931 284 K CB -0.529 32.067 32.500 0.161 0.000 0.714 284 K HN 0.158 nan 8.250 nan 0.000 0.440 285 F N 2.303 122.280 119.950 0.046 0.000 2.095 285 F HA -0.156 5.593 4.527 2.038 0.000 0.298 285 F C 2.306 178.171 175.800 0.109 0.000 1.104 285 F CA 1.961 60.004 58.000 0.070 0.000 1.232 285 F CB -0.418 38.572 39.000 -0.017 0.000 0.987 285 F HN 0.143 nan 8.300 nan 0.000 0.475 286 A N 0.057 122.921 122.820 0.074 0.000 2.067 286 A HA 0.056 5.597 4.320 2.035 0.000 0.219 286 A C 2.228 179.807 177.584 -0.009 0.000 1.158 286 A CA 1.290 53.311 52.037 -0.027 0.000 0.661 286 A CB -1.359 17.679 19.000 0.064 0.000 0.801 286 A HN 0.523 nan 8.150 nan 0.000 0.452 287 A N -0.148 122.696 122.820 0.041 0.000 2.067 287 A HA 0.137 5.678 4.320 2.035 0.000 0.217 287 A C 1.767 179.436 177.584 0.142 0.000 1.156 287 A CA 1.538 53.624 52.037 0.080 0.000 0.683 287 A CB -0.318 18.729 19.000 0.079 0.000 0.808 287 A HN 1.027 nan 8.150 nan 0.000 0.455 288 S N -2.349 113.430 115.700 0.132 0.000 2.902 288 S HA 0.626 6.317 4.470 2.035 0.000 0.250 288 S C -0.545 174.219 174.600 0.274 0.000 1.046 288 S CA -0.606 57.770 58.200 0.294 0.000 1.069 288 S CB -0.489 62.853 63.200 0.238 0.000 0.967 288 S HN 0.250 nan 8.310 nan 0.000 0.530 289 F N 1.137 120.941 119.950 -0.244 0.000 2.662 289 F HA 0.608 6.357 4.527 2.037 0.000 0.312 289 F C -1.534 173.786 175.800 -0.801 0.000 1.113 289 F CA -0.726 56.825 58.000 -0.748 0.000 0.951 289 F CB 1.754 40.161 39.000 -0.989 0.000 1.344 289 F HN 0.168 nan 8.300 nan 0.000 0.462 290 D N 1.853 121.627 120.400 -1.043 0.000 2.217 290 D HA 0.572 6.433 4.640 2.035 0.000 0.243 290 D C 0.401 176.711 176.300 0.017 0.000 1.054 290 D CA 0.080 53.769 54.000 -0.518 0.000 0.838 290 D CB 2.101 42.468 40.800 -0.721 0.000 1.162 290 D HN 0.677 nan 8.370 nan 0.000 0.472 291 A N 3.975 126.866 122.820 0.117 0.000 1.865 291 A HA -0.223 5.318 4.320 2.035 0.000 0.217 291 A C 1.906 179.703 177.584 0.356 0.000 1.191 291 A CA 1.246 53.398 52.037 0.192 0.000 0.623 291 A CB -0.634 18.355 19.000 -0.019 0.000 0.826 291 A HN 0.728 nan 8.150 nan 0.000 0.444 292 N N -0.012 118.963 118.700 0.458 0.000 2.094 292 N HA -0.174 5.787 4.740 2.035 0.000 0.191 292 N C 1.753 177.404 175.510 0.236 0.000 1.023 292 N CA 1.768 55.050 53.050 0.387 0.000 0.857 292 N CB -0.856 37.820 38.487 0.315 0.000 1.013 292 N HN 0.568 nan 8.380 nan 0.000 0.426 293 C N -0.180 119.189 119.300 0.116 0.000 2.435 293 C HA -0.079 5.601 4.460 2.035 0.000 0.279 293 C C 2.483 177.641 174.990 0.280 0.000 1.321 293 C CA -0.217 58.828 59.018 0.043 0.000 1.752 293 C CB -1.409 26.155 27.740 -0.294 0.000 1.959 293 C HN 0.431 nan 8.230 nan 0.000 0.500 294 Y N 1.348 121.858 120.300 0.349 0.000 2.224 294 Y HA -0.146 5.624 4.550 2.034 0.000 0.289 294 Y C 2.199 178.215 175.900 0.194 0.000 1.146 294 Y CA 1.571 59.872 58.100 0.336 0.000 1.182 294 Y CB -0.250 38.378 38.460 0.279 0.000 0.983 294 Y HN 0.265 nan 8.280 nan 0.000 0.524 295 I N -0.524 120.236 120.570 0.316 0.000 2.163 295 I HA -0.327 5.064 4.170 2.035 0.000 0.240 295 I C 2.632 178.840 176.117 0.152 0.000 1.081 295 I CA 1.294 62.736 61.300 0.237 0.000 1.353 295 I CB -0.682 37.517 38.000 0.331 0.000 1.054 295 I HN 0.261 nan 8.210 nan 0.000 0.407 296 A N 0.394 123.308 122.820 0.156 0.000 1.902 296 A HA -0.205 5.336 4.320 2.035 0.000 0.217 296 A C 2.331 179.930 177.584 0.025 0.000 1.181 296 A CA 1.491 53.604 52.037 0.126 0.000 0.623 296 A CB -0.433 18.665 19.000 0.164 0.000 0.818 296 A HN 0.273 nan 8.150 nan 0.000 0.443 297 M N 0.254 119.836 119.600 -0.030 0.000 2.099 297 M HA -0.112 5.589 4.480 2.035 0.000 0.262 297 M C 2.434 178.503 176.300 -0.386 0.000 1.067 297 M CA 2.272 57.470 55.300 -0.170 0.000 1.124 297 M CB -1.970 30.561 32.600 -0.114 0.000 1.353 297 M HN 0.700 nan 8.290 nan 0.000 0.410 298 T N -1.406 112.941 114.554 -0.344 0.000 2.951 298 T HA -0.023 5.548 4.350 2.035 0.000 0.268 298 T C 2.008 176.635 174.700 -0.121 0.000 1.073 298 T CA 0.788 62.690 62.100 -0.329 0.000 1.134 298 T CB -0.638 68.157 68.868 -0.123 0.000 0.884 298 T HN 0.310 nan 8.240 nan 0.000 0.479 299 L N 0.308 121.501 121.223 -0.050 0.000 2.141 299 L HA 0.006 5.567 4.340 2.035 0.000 0.209 299 L C 2.991 179.844 176.870 -0.027 0.000 1.094 299 L CA 1.179 56.033 54.840 0.024 0.000 0.763 299 L CB -0.478 41.622 42.059 0.069 0.000 0.908 299 L HN 0.227 nan 8.230 nan 0.000 0.437 300 K N -0.330 119.984 120.400 -0.143 0.000 2.127 300 K HA -0.234 5.307 4.320 2.035 0.000 0.208 300 K C 2.020 178.544 176.600 -0.128 0.000 1.047 300 K CA 1.628 57.803 56.287 -0.187 0.000 0.927 300 K CB -0.266 32.027 32.500 -0.345 0.000 0.716 300 K HN 0.121 nan 8.250 nan 0.000 0.450 301 F N 1.819 121.692 119.950 -0.128 0.000 2.202 301 F HA -0.205 5.547 4.527 2.041 0.000 0.301 301 F C 1.939 177.739 175.800 0.001 0.000 1.082 301 F CA 1.263 59.204 58.000 -0.098 0.000 1.313 301 F CB -0.454 38.441 39.000 -0.174 0.000 1.024 301 F HN 0.063 nan 8.300 nan 0.000 0.495 302 D N -0.888 119.630 120.400 0.196 0.000 2.264 302 D HA -0.111 5.750 4.640 2.035 0.000 0.208 302 D C 2.354 178.707 176.300 0.089 0.000 0.966 302 D CA 1.749 55.831 54.000 0.136 0.000 0.864 302 D CB -0.641 40.224 40.800 0.107 0.000 0.933 302 D HN 0.352 nan 8.370 nan 0.000 0.499 303 T N -2.278 112.315 114.554 0.066 0.000 3.088 303 T HA -0.099 5.471 4.350 2.035 0.000 0.259 303 T C 0.852 175.574 174.700 0.036 0.000 1.122 303 T CA -0.122 61.992 62.100 0.023 0.000 1.095 303 T CB -0.302 68.558 68.868 -0.014 0.000 0.930 303 T HN 0.014 nan 8.240 nan 0.000 0.508 304 H N 2.061 121.115 119.070 -0.027 0.000 2.899 304 H HA 0.486 6.260 4.556 2.031 0.000 0.303 304 H C -0.961 174.344 175.328 -0.037 0.000 1.042 304 H CA -0.208 55.811 56.048 -0.048 0.000 1.479 304 H CB 0.215 29.974 29.762 -0.006 0.000 1.493 304 H HN 0.259 nan 8.280 nan 0.000 0.534 305 D N 4.691 124.801 120.400 -0.483 0.000 2.369 305 D HA -0.023 5.838 4.640 2.035 0.000 0.212 305 D C 0.892 176.955 176.300 -0.395 0.000 1.326 305 D CA -0.391 53.344 54.000 -0.441 0.000 0.933 305 D CB 0.084 40.753 40.800 -0.217 0.000 1.516 305 D HN 0.630 nan 8.370 nan 0.000 0.557 306 I N 1.157 121.480 120.570 -0.411 0.000 2.614 306 I HA -0.051 5.340 4.170 2.035 0.000 0.258 306 I C 1.465 177.367 176.117 -0.357 0.000 1.189 306 I CA 1.253 62.361 61.300 -0.320 0.000 1.462 306 I CB -0.182 37.745 38.000 -0.121 0.000 1.092 306 I HN 0.219 nan 8.210 nan 0.000 0.442 307 S N 1.134 116.687 115.700 -0.244 0.000 2.496 307 S HA -0.014 5.677 4.470 2.035 0.000 0.224 307 S C 1.362 175.850 174.600 -0.188 0.000 0.996 307 S CA -0.316 57.767 58.200 -0.196 0.000 0.927 307 S CB -0.479 62.649 63.200 -0.121 0.000 0.774 307 S HN 0.556 nan 8.310 nan 0.000 0.524 308 R N 1.690 122.076 120.500 -0.190 0.000 2.485 308 R HA 0.246 5.807 4.340 2.035 0.000 0.304 308 R C 1.295 177.497 176.300 -0.163 0.000 0.934 308 R CA 1.160 57.167 56.100 -0.155 0.000 1.102 308 R CB -0.777 29.436 30.300 -0.146 0.000 0.906 308 R HN 0.546 nan 8.270 nan 0.000 0.407 309 G N 3.622 112.348 108.800 -0.124 0.000 2.166 309 G HA2 -0.329 4.852 3.960 2.035 0.000 0.260 309 G HA3 -0.329 4.852 3.960 2.035 0.000 0.260 309 G C 0.727 175.555 174.900 -0.120 0.000 0.986 309 G CA 0.694 45.727 45.100 -0.111 0.000 0.683 309 G HN 0.724 nan 8.290 nan 0.000 0.527 310 R N -0.939 119.478 120.500 -0.140 0.000 2.444 310 R HA 0.596 6.157 4.340 2.035 0.000 0.201 310 R C 0.788 177.035 176.300 -0.089 0.000 0.861 310 R CA 0.912 56.928 56.100 -0.141 0.000 1.034 310 R CB 0.789 30.933 30.300 -0.261 0.000 1.347 310 R HN 0.894 nan 8.270 nan 0.000 0.659 311 A N -0.911 121.858 122.820 -0.086 0.000 2.610 311 A HA 0.553 6.094 4.320 2.035 0.000 0.291 311 A C 0.285 177.840 177.584 -0.048 0.000 1.086 311 A CA -0.165 51.842 52.037 -0.049 0.000 0.677 311 A CB 1.047 20.029 19.000 -0.030 0.000 1.278 311 A HN 0.144 nan 8.150 nan 0.000 0.414 312 G N -0.283 108.498 108.800 -0.031 0.000 2.712 312 G HA2 0.393 5.574 3.960 2.035 0.000 0.212 312 G HA3 0.393 5.574 3.960 2.035 0.000 0.212 312 G C 0.552 175.435 174.900 -0.029 0.000 1.142 312 G CA 1.330 46.412 45.100 -0.029 0.000 0.789 312 G HN 1.892 nan 8.290 nan 0.000 0.535 313 S N -1.593 114.090 115.700 -0.028 0.000 2.588 313 S HA 0.466 6.156 4.470 2.035 0.000 0.269 313 S C 0.628 175.213 174.600 -0.025 0.000 1.157 313 S CA -0.790 57.394 58.200 -0.026 0.000 0.824 313 S CB 0.917 64.108 63.200 -0.015 0.000 1.126 313 S HN -0.207 nan 8.310 nan 0.000 0.464 314 I N 1.001 121.556 120.570 -0.026 0.000 2.179 314 I HA 0.010 5.401 4.170 2.035 0.000 0.242 314 I C -0.822 175.297 176.117 0.003 0.000 1.088 314 I CA 0.767 62.055 61.300 -0.020 0.000 1.357 314 I CB -2.731 35.254 38.000 -0.026 0.000 1.051 314 I HN 0.523 nan 8.210 nan 0.000 0.409 315 P HA -0.138 nan 4.420 nan 0.000 0.218 315 P C 1.516 178.830 177.300 0.023 0.000 1.149 315 P CA 1.337 64.444 63.100 0.012 0.000 0.817 315 P CB -0.004 31.699 31.700 0.005 0.000 0.785 316 E N -0.396 119.815 120.200 0.018 0.000 2.072 316 E HA -0.116 5.455 4.350 2.035 0.000 0.191 316 E C 2.121 178.752 176.600 0.051 0.000 0.985 316 E CA 1.105 57.521 56.400 0.026 0.000 0.801 316 E CB -0.538 29.169 29.700 0.012 0.000 0.750 316 E HN 0.142 nan 8.360 nan 0.000 0.452 317 A N 1.226 124.076 122.820 0.049 0.000 1.902 317 A HA -0.164 5.376 4.320 2.035 0.000 0.217 317 A C 2.190 179.906 177.584 0.220 0.000 1.181 317 A CA 1.050 53.151 52.037 0.107 0.000 0.623 317 A CB -0.676 18.334 19.000 0.016 0.000 0.818 317 A HN 0.137 nan 8.150 nan 0.000 0.443 318 L N -0.726 120.580 121.223 0.138 0.000 2.079 318 L HA -0.220 5.340 4.340 2.035 0.000 0.210 318 L C 2.993 179.909 176.870 0.076 0.000 1.081 318 L CA 1.057 55.965 54.840 0.113 0.000 0.752 318 L CB -0.443 41.651 42.059 0.059 0.000 0.896 318 L HN 0.444 nan 8.230 nan 0.000 0.433 319 A N -0.543 122.318 122.820 0.069 0.000 2.067 319 A HA -0.153 5.388 4.320 2.035 0.000 0.219 319 A C 2.163 179.782 177.584 0.058 0.000 1.158 319 A CA 1.221 53.288 52.037 0.050 0.000 0.661 319 A CB -0.471 18.554 19.000 0.041 0.000 0.801 319 A HN 0.416 nan 8.150 nan 0.000 0.452 320 M N -0.471 119.191 119.600 0.104 0.000 2.659 320 M HA 0.163 5.863 4.480 2.035 0.000 0.243 320 M C -0.286 176.018 176.300 0.007 0.000 1.111 320 M CA 0.578 55.950 55.300 0.119 0.000 1.070 320 M CB -0.170 32.592 32.600 0.268 0.000 1.525 320 M HN 0.208 nan 8.290 nan 0.000 0.517 321 I N 0.473 121.001 120.570 -0.070 0.000 2.322 321 I HA 0.030 5.421 4.170 2.035 0.000 0.292 321 I C 1.008 177.082 176.117 -0.072 0.000 1.060 321 I CA -0.072 61.115 61.300 -0.188 0.000 1.309 321 I CB 1.095 38.958 38.000 -0.230 0.000 1.415 321 I HN 0.028 nan 8.210 nan 0.000 0.492 322 T N 3.783 118.303 114.554 -0.056 0.000 3.044 322 T HA 0.018 5.589 4.350 2.035 0.000 0.255 322 T C 0.778 175.484 174.700 0.011 0.000 1.073 322 T CA 0.289 62.385 62.100 -0.006 0.000 1.125 322 T CB -0.017 68.857 68.868 0.010 0.000 0.908 322 T HN 0.499 nan 8.240 nan 0.000 0.480 323 Q N 1.953 121.758 119.800 0.008 0.000 2.421 323 Q HA 0.225 5.785 4.340 2.035 0.000 0.255 323 Q C -2.511 173.533 176.000 0.073 0.000 1.013 323 Q CA -1.294 54.533 55.803 0.040 0.000 0.895 323 Q CB -0.146 28.620 28.738 0.047 0.000 1.271 323 Q HN 0.120 nan 8.270 nan 0.000 0.460 324 P HA 0.078 nan 4.420 nan 0.000 0.264 324 P C -1.472 176.024 177.300 0.327 0.000 1.183 324 P CA 0.322 63.549 63.100 0.212 0.000 0.763 324 P CB 0.627 32.441 31.700 0.190 0.000 0.807 325 A N 3.299 126.251 122.820 0.219 0.000 2.393 325 A HA 0.655 6.196 4.320 2.035 0.000 0.306 325 A C -1.566 175.853 177.584 -0.276 0.000 1.050 325 A CA -0.599 51.447 52.037 0.014 0.000 0.724 325 A CB 0.983 19.983 19.000 0.000 0.000 1.248 325 A HN 0.505 nan 8.150 nan 0.000 0.424 326 L N 3.234 124.080 121.223 -0.627 0.000 2.319 326 L HA 0.689 6.250 4.340 2.035 0.000 0.281 326 L C -1.264 175.430 176.870 -0.294 0.000 1.005 326 L CA -0.238 54.201 54.840 -0.669 0.000 0.828 326 L CB 0.851 42.154 42.059 -1.261 0.000 1.227 326 L HN 0.558 nan 8.230 nan 0.000 0.415 327 I N 6.620 127.107 120.570 -0.139 0.000 2.297 327 I HA 0.366 5.757 4.170 2.035 0.000 0.291 327 I C -0.312 175.813 176.117 0.014 0.000 1.033 327 I CA -0.095 61.201 61.300 -0.007 0.000 1.253 327 I CB 0.766 38.797 38.000 0.050 0.000 1.396 327 I HN 0.460 nan 8.210 nan 0.000 0.476 328 I N 6.619 127.225 120.570 0.060 0.000 2.377 328 I HA 0.522 5.913 4.170 2.035 0.000 0.293 328 I C -0.051 176.152 176.117 0.143 0.000 0.987 328 I CA -0.524 60.839 61.300 0.106 0.000 1.185 328 I CB 1.320 39.421 38.000 0.169 0.000 1.341 328 I HN 0.699 nan 8.210 nan 0.000 0.455 329 C N 3.349 122.640 119.300 -0.017 0.000 3.318 329 C HA 0.958 6.639 4.460 2.035 0.000 0.322 329 C C -0.557 174.063 174.990 -0.617 0.000 1.398 329 C CA -0.710 58.152 59.018 -0.260 0.000 1.339 329 C CB 1.201 28.561 27.740 -0.634 0.000 1.668 329 C HN 0.904 nan 8.230 nan 0.000 0.462 330 A N 0.905 123.260 122.820 -0.774 0.000 2.343 330 A HA 0.728 6.269 4.320 2.035 0.000 0.316 330 A C 0.821 178.295 177.584 -0.183 0.000 1.104 330 A CA -0.749 50.892 52.037 -0.659 0.000 0.768 330 A CB 0.804 19.240 19.000 -0.940 0.000 1.213 330 A HN 0.940 nan 8.150 nan 0.000 0.456 331 R N 1.029 121.429 120.500 -0.167 0.000 2.170 331 R HA -0.099 5.462 4.340 2.035 0.000 0.242 331 R C 0.945 177.209 176.300 -0.060 0.000 1.145 331 R CA 1.738 57.726 56.100 -0.187 0.000 0.984 331 R CB 0.015 30.088 30.300 -0.378 0.000 0.869 331 R HN 0.551 nan 8.270 nan 0.000 0.455 332 S N 0.259 115.939 115.700 -0.034 0.000 2.572 332 S HA 0.005 5.696 4.470 2.035 0.000 0.228 332 S C -0.206 174.462 174.600 0.114 0.000 0.963 332 S CA -0.401 57.814 58.200 0.025 0.000 0.939 332 S CB 0.069 63.274 63.200 0.008 0.000 0.804 332 S HN 0.170 nan 8.310 nan 0.000 0.480 333 D N 1.205 121.710 120.400 0.176 0.000 2.401 333 D HA 0.114 5.975 4.640 2.035 0.000 0.254 333 D C 1.100 177.543 176.300 0.239 0.000 1.192 333 D CA 0.162 54.345 54.000 0.305 0.000 0.885 333 D CB 1.288 42.355 40.800 0.445 0.000 1.147 333 D HN 0.333 nan 8.370 nan 0.000 0.478 334 G N 3.193 112.117 108.800 0.206 0.000 3.042 334 G HA2 0.018 5.199 3.960 2.035 0.000 0.212 334 G HA3 0.018 5.199 3.960 2.035 0.000 0.212 334 G C 1.445 176.493 174.900 0.247 0.000 1.166 334 G CA 0.012 45.224 45.100 0.186 0.000 0.767 334 G HN 0.507 nan 8.290 nan 0.000 0.546 335 L N -1.355 119.902 121.223 0.058 0.000 2.347 335 L HA 0.346 5.906 4.340 2.035 0.000 0.196 335 L C 0.009 176.670 176.870 -0.349 0.000 1.072 335 L CA 0.203 54.895 54.840 -0.247 0.000 0.817 335 L CB 0.318 41.916 42.059 -0.768 0.000 1.029 335 L HN 0.093 nan 8.230 nan 0.000 0.478 336 Y N 0.437 120.894 120.300 0.261 0.000 2.356 336 Y HA 0.268 6.027 4.550 2.014 0.000 0.334 336 Y C 0.568 176.695 175.900 0.378 0.000 0.958 336 Y CA -1.093 57.189 58.100 0.304 0.000 1.196 336 Y CB 1.229 39.907 38.460 0.363 0.000 1.137 336 Y HN -0.045 nan 8.280 nan 0.000 0.485 337 S N 2.538 118.457 115.700 0.365 0.000 2.580 337 S HA 0.065 5.755 4.470 2.035 0.000 0.274 337 S C 0.972 175.824 174.600 0.420 0.000 1.329 337 S CA -0.676 57.702 58.200 0.298 0.000 1.036 337 S CB 0.533 63.822 63.200 0.149 0.000 0.919 337 S HN 0.702 nan 8.310 nan 0.000 0.515 338 F N 2.308 122.381 119.950 0.204 0.000 2.085 338 F HA -0.252 4.274 4.527 -0.002 0.000 0.299 338 F C 1.731 177.634 175.800 0.173 0.000 1.096 338 F CA 2.535 60.630 58.000 0.159 0.000 1.227 338 F CB -0.631 38.401 39.000 0.052 0.000 0.983 338 F HN 0.674 nan 8.300 nan 0.000 0.482 339 D N 0.139 120.584 120.400 0.076 0.000 2.149 339 D HA -0.230 5.631 4.640 2.035 0.000 0.198 339 D C 2.187 178.443 176.300 -0.074 0.000 0.990 339 D CA 1.769 55.741 54.000 -0.047 0.000 0.839 339 D CB -0.542 40.284 40.800 0.044 0.000 0.948 339 D HN 0.732 nan 8.370 nan 0.000 0.460 340 E N -0.280 119.916 120.200 -0.007 0.000 2.285 340 E HA -0.163 5.408 4.350 2.035 0.000 0.194 340 E C 1.477 177.993 176.600 -0.141 0.000 0.997 340 E CA 0.840 57.206 56.400 -0.056 0.000 0.845 340 E CB -0.335 29.349 29.700 -0.027 0.000 0.782 340 E HN 0.385 nan 8.360 nan 0.000 0.491 341 H N 0.565 119.590 119.070 -0.075 0.000 2.372 341 H HA 0.006 5.782 4.556 2.032 0.000 0.301 341 H C 2.176 177.394 175.328 -0.183 0.000 1.065 341 H CA 1.420 57.408 56.048 -0.098 0.000 1.364 341 H CB 0.078 29.792 29.762 -0.081 0.000 1.406 341 H HN -0.025 nan 8.280 nan 0.000 0.521 342 V N 0.931 120.713 119.914 -0.220 0.000 2.287 342 V HA -0.296 5.045 4.120 2.035 0.000 0.248 342 V C 2.362 178.386 176.094 -0.117 0.000 1.053 342 V CA 2.258 64.408 62.300 -0.250 0.000 1.027 342 V CB -0.432 31.157 31.823 -0.390 0.000 0.646 342 V HN 0.541 nan 8.190 nan 0.000 0.447 343 E N -0.316 119.828 120.200 -0.093 0.000 2.058 343 E HA -0.281 5.290 4.350 2.035 0.000 0.194 343 E C 2.264 178.841 176.600 -0.038 0.000 0.997 343 E CA 1.959 58.328 56.400 -0.053 0.000 0.801 343 E CB -0.183 29.491 29.700 -0.043 0.000 0.746 343 E HN 0.564 nan 8.360 nan 0.000 0.450 344 M N 0.075 119.649 119.600 -0.044 0.000 2.065 344 M HA -0.141 5.560 4.480 2.035 0.000 0.259 344 M C 2.473 178.766 176.300 -0.012 0.000 1.069 344 M CA 1.892 57.179 55.300 -0.023 0.000 1.110 344 M CB -0.625 31.960 32.600 -0.024 0.000 1.328 344 M HN 0.305 nan 8.290 nan 0.000 0.405 345 G N 0.562 109.351 108.800 -0.018 0.000 2.462 345 G HA2 -0.249 4.932 3.960 2.035 0.000 0.220 345 G HA3 -0.249 4.932 3.960 2.035 0.000 0.220 345 G C 1.525 176.419 174.900 -0.011 0.000 1.121 345 G CA 1.198 46.289 45.100 -0.015 0.000 0.758 345 G HN 0.585 nan 8.290 nan 0.000 0.559 346 R N -0.623 119.867 120.500 -0.016 0.000 2.223 346 R HA 0.242 5.802 4.340 2.035 0.000 0.198 346 R C 1.731 178.031 176.300 0.000 0.000 0.984 346 R CA 1.253 57.348 56.100 -0.008 0.000 1.018 346 R CB -0.133 30.160 30.300 -0.012 0.000 0.945 346 R HN 0.172 nan 8.270 nan 0.000 0.479 347 S N 0.781 116.482 115.700 0.001 0.000 2.492 347 S HA 0.296 5.987 4.470 2.035 0.000 0.218 347 S C 0.742 175.352 174.600 0.015 0.000 1.016 347 S CA -0.241 57.965 58.200 0.010 0.000 0.916 347 S CB 0.262 63.469 63.200 0.012 0.000 0.791 347 S HN 0.170 nan 8.310 nan 0.000 0.513 348 I N 4.298 124.875 120.570 0.012 0.000 2.363 348 I HA 0.109 5.500 4.170 2.035 0.000 0.292 348 I C -1.372 174.754 176.117 0.014 0.000 1.075 348 I CA -1.859 59.447 61.300 0.011 0.000 1.333 348 I CB 1.124 39.128 38.000 0.006 0.000 1.415 348 I HN 0.032 nan 8.210 nan 0.000 0.502 349 P HA -0.153 nan 4.420 nan 0.000 0.215 349 P C 0.071 177.387 177.300 0.026 0.000 1.153 349 P CA 1.461 64.573 63.100 0.020 0.000 0.853 349 P CB 0.099 31.811 31.700 0.020 0.000 0.788 350 N N 0.632 119.351 118.700 0.032 0.000 3.194 350 N HA 0.168 6.129 4.740 2.035 0.000 0.271 350 N C -0.243 175.304 175.510 0.062 0.000 1.308 350 N CA 0.082 53.160 53.050 0.048 0.000 1.042 350 N CB 0.503 39.023 38.487 0.054 0.000 1.310 350 N HN 0.174 nan 8.380 nan 0.000 0.502 351 S N 0.248 115.975 115.700 0.044 0.000 2.536 351 S HA 0.576 6.267 4.470 2.035 0.000 0.287 351 S C -0.403 174.209 174.600 0.020 0.000 1.101 351 S CA -0.975 57.242 58.200 0.028 0.000 0.950 351 S CB 2.839 66.043 63.200 0.007 0.000 1.056 351 S HN 0.418 nan 8.310 nan 0.000 0.481 352 R N 1.451 121.948 120.500 -0.006 0.000 2.494 352 R HA 0.604 6.165 4.340 2.035 0.000 0.305 352 R C -1.445 174.831 176.300 -0.041 0.000 0.959 352 R CA -0.919 55.175 56.100 -0.010 0.000 0.864 352 R CB 1.101 31.407 30.300 0.011 0.000 1.159 352 R HN 0.719 nan 8.270 nan 0.000 0.446 353 L N 5.273 126.486 121.223 -0.017 0.000 2.290 353 L HA 0.365 5.925 4.340 2.035 0.000 0.284 353 L C -1.080 175.787 176.870 -0.005 0.000 1.078 353 L CA -0.118 54.713 54.840 -0.014 0.000 0.815 353 L CB 1.204 43.258 42.059 -0.009 0.000 1.162 353 L HN 0.768 nan 8.230 nan 0.000 0.435 354 C N 6.497 125.791 119.300 -0.010 0.000 2.321 354 C HA 0.668 6.349 4.460 2.035 0.000 0.323 354 C C -0.475 174.518 174.990 0.006 0.000 1.191 354 C CA -0.673 58.344 59.018 -0.002 0.000 1.455 354 C CB -0.040 27.689 27.740 -0.018 0.000 2.083 354 C HN 0.608 nan 8.230 nan 0.000 0.442 355 V N 7.610 127.535 119.914 0.018 0.000 2.348 355 V HA 0.261 5.602 4.120 2.035 0.000 0.270 355 V C 0.401 176.463 176.094 -0.054 0.000 1.037 355 V CA -0.335 61.964 62.300 -0.002 0.000 0.872 355 V CB 1.121 32.989 31.823 0.075 0.000 1.002 355 V HN 0.722 nan 8.190 nan 0.000 0.464 356 V N 3.971 123.809 119.914 -0.127 0.000 2.521 356 V HA 0.048 5.389 4.120 2.035 0.000 0.286 356 V C 0.623 176.650 176.094 -0.112 0.000 1.034 356 V CA -0.098 62.144 62.300 -0.095 0.000 1.045 356 V CB 1.146 32.927 31.823 -0.070 0.000 0.974 356 V HN 0.970 nan 8.190 nan 0.000 0.480 357 D N 4.044 124.412 120.400 -0.053 0.000 2.416 357 D HA 0.317 6.178 4.640 2.035 0.000 0.240 357 D C -0.044 176.234 176.300 -0.037 0.000 1.250 357 D CA 0.561 54.531 54.000 -0.050 0.000 0.967 357 D CB 0.250 41.032 40.800 -0.029 0.000 1.059 357 D HN 0.715 nan 8.370 nan 0.000 0.512 358 T N 1.953 116.472 114.554 -0.058 0.000 2.786 358 T HA 0.285 5.856 4.350 2.035 0.000 0.316 358 T C -0.081 174.594 174.700 -0.042 0.000 1.503 358 T CA -0.781 61.303 62.100 -0.028 0.000 1.019 358 T CB 0.732 69.605 68.868 0.008 0.000 1.415 358 T HN 0.311 nan 8.240 nan 0.000 0.496 359 N N 1.100 119.793 118.700 -0.012 0.000 2.187 359 N HA 0.167 6.127 4.740 2.035 0.000 0.212 359 N C -0.001 175.523 175.510 0.022 0.000 1.152 359 N CA -0.309 52.735 53.050 -0.010 0.000 0.872 359 N CB 0.329 38.810 38.487 -0.011 0.000 1.025 359 N HN 0.483 nan 8.380 nan 0.000 0.514 360 E N 0.125 120.357 120.200 0.054 0.000 2.392 360 E HA 0.312 5.883 4.350 2.035 0.000 0.256 360 E C 0.657 177.340 176.600 0.139 0.000 1.145 360 E CA -0.010 56.452 56.400 0.102 0.000 0.929 360 E CB 0.956 30.744 29.700 0.146 0.000 0.998 360 E HN 0.351 nan 8.360 nan 0.000 0.442 361 G N -0.212 108.692 108.800 0.173 0.000 3.365 361 G HA2 -0.084 5.096 3.960 2.035 0.000 0.185 361 G HA3 -0.084 5.096 3.960 2.035 0.000 0.185 361 G C 0.918 176.054 174.900 0.393 0.000 1.565 361 G CA 0.313 45.552 45.100 0.230 0.000 0.984 361 G HN 0.659 nan 8.290 nan 0.000 0.604 362 H N 0.929 120.182 119.070 0.306 0.000 2.390 362 H HA -0.133 5.636 4.556 2.021 0.000 0.298 362 H C 1.611 177.058 175.328 0.198 0.000 1.106 362 H CA 2.144 58.422 56.048 0.383 0.000 1.297 362 H CB -0.050 29.906 29.762 0.324 0.000 1.375 362 H HN 0.411 nan 8.280 nan 0.000 0.509 363 D N 0.378 120.705 120.400 -0.122 0.000 2.344 363 D HA -0.103 5.758 4.640 2.035 0.000 0.242 363 D C 1.634 177.615 176.300 -0.531 0.000 1.159 363 D CA -0.039 53.596 54.000 -0.609 0.000 0.859 363 D CB -1.648 38.935 40.800 -0.363 0.000 0.925 363 D HN 0.639 nan 8.370 nan 0.000 0.510 364 F N 0.451 120.273 119.950 -0.213 0.000 2.333 364 F HA -0.035 5.747 4.527 2.090 0.000 0.300 364 F C 1.563 177.355 175.800 -0.013 0.000 1.083 364 F CA 0.032 57.996 58.000 -0.061 0.000 1.395 364 F CB -1.156 37.868 39.000 0.040 0.000 1.056 364 F HN 0.020 nan 8.300 nan 0.000 0.529 365 F N -0.718 118.620 119.950 -1.020 0.000 2.661 365 F HA 0.226 5.966 4.527 2.022 0.000 0.298 365 F C 1.407 177.239 175.800 0.053 0.000 1.137 365 F CA 0.219 57.864 58.000 -0.592 0.000 1.454 365 F CB -1.305 37.294 39.000 -0.670 0.000 1.103 365 F HN -0.048 nan 8.300 nan 0.000 0.577 366 V N 0.076 119.721 119.914 -0.448 0.000 2.788 366 V HA -0.053 5.287 4.120 2.035 0.000 0.241 366 V C 2.259 178.354 176.094 0.003 0.000 1.083 366 V CA 0.799 63.029 62.300 -0.117 0.000 1.103 366 V CB -0.051 31.569 31.823 -0.339 0.000 0.800 366 V HN 0.217 nan 8.190 nan 0.000 0.476 367 M N -0.091 119.472 119.600 -0.062 0.000 2.254 367 M HA 0.043 5.744 4.480 2.035 0.000 0.265 367 M C 0.977 177.320 176.300 0.071 0.000 1.066 367 M CA 1.253 56.564 55.300 0.018 0.000 1.123 367 M CB -0.632 31.981 32.600 0.021 0.000 1.388 367 M HN 0.269 nan 8.290 nan 0.000 0.425 368 E N 0.179 120.447 120.200 0.114 0.000 2.830 368 E HA 0.384 5.954 4.350 2.035 0.000 0.225 368 E C 1.174 177.855 176.600 0.136 0.000 1.109 368 E CA -0.082 56.401 56.400 0.138 0.000 1.392 368 E CB 0.070 29.892 29.700 0.204 0.000 1.349 368 E HN 0.225 nan 8.360 nan 0.000 0.433 369 A N 0.975 123.870 122.820 0.125 0.000 1.940 369 A HA -0.218 5.323 4.320 2.035 0.000 0.219 369 A C 1.652 179.219 177.584 -0.029 0.000 1.176 369 A CA 1.523 53.624 52.037 0.107 0.000 0.631 369 A CB -0.058 19.037 19.000 0.159 0.000 0.814 369 A HN 0.093 nan 8.150 nan 0.000 0.446 370 D N -0.466 119.926 120.400 -0.013 0.000 2.144 370 D HA -0.079 5.782 4.640 2.035 0.000 0.200 370 D C 1.904 178.174 176.300 -0.050 0.000 0.978 370 D CA 1.222 55.191 54.000 -0.052 0.000 0.833 370 D CB -0.216 40.568 40.800 -0.026 0.000 0.961 370 D HN 0.491 nan 8.370 nan 0.000 0.470 371 K N 0.171 120.572 120.400 0.002 0.000 2.148 371 K HA -0.027 5.514 4.320 2.035 0.000 0.204 371 K C 2.069 178.672 176.600 0.005 0.000 1.050 371 K CA 0.340 56.636 56.287 0.016 0.000 0.942 371 K CB 0.183 32.720 32.500 0.062 0.000 0.724 371 K HN -0.029 nan 8.250 nan 0.000 0.446 372 V N 2.085 122.004 119.914 0.009 0.000 2.379 372 V HA -0.259 5.082 4.120 2.035 0.000 0.245 372 V C 2.186 178.156 176.094 -0.207 0.000 1.044 372 V CA 1.628 63.906 62.300 -0.036 0.000 1.036 372 V CB -0.616 31.215 31.823 0.012 0.000 0.664 372 V HN 0.478 nan 8.190 nan 0.000 0.453 373 N N 0.665 119.191 118.700 -0.291 0.000 2.036 373 N HA -0.256 5.705 4.740 2.035 0.000 0.195 373 N C 1.486 176.844 175.510 -0.252 0.000 1.037 373 N CA 2.274 55.095 53.050 -0.381 0.000 0.855 373 N CB -0.163 38.114 38.487 -0.351 0.000 1.033 373 N HN 0.460 nan 8.380 nan 0.000 0.423 374 D N 0.659 120.968 120.400 -0.153 0.000 2.117 374 D HA -0.079 5.781 4.640 2.035 0.000 0.197 374 D C 1.918 178.176 176.300 -0.071 0.000 0.987 374 D CA 1.281 55.223 54.000 -0.096 0.000 0.829 374 D CB -0.573 40.192 40.800 -0.059 0.000 0.961 374 D HN 0.455 nan 8.370 nan 0.000 0.460 375 A N 0.609 123.391 122.820 -0.064 0.000 1.877 375 A HA -0.128 5.413 4.320 2.035 0.000 0.216 375 A C 2.537 180.102 177.584 -0.031 0.000 1.186 375 A CA 1.308 53.325 52.037 -0.034 0.000 0.620 375 A CB -0.798 18.188 19.000 -0.024 0.000 0.822 375 A HN 0.140 nan 8.150 nan 0.000 0.443 376 V N 0.169 120.021 119.914 -0.102 0.000 2.261 376 V HA -0.260 5.081 4.120 2.035 0.000 0.246 376 V C 2.676 178.750 176.094 -0.033 0.000 1.047 376 V CA 2.289 64.535 62.300 -0.090 0.000 1.015 376 V CB -0.824 30.838 31.823 -0.268 0.000 0.642 376 V HN 0.657 nan 8.190 nan 0.000 0.446 377 R N 0.263 120.693 120.500 -0.116 0.000 2.083 377 R HA -0.175 5.386 4.340 2.035 0.000 0.237 377 R C 2.356 178.652 176.300 -0.007 0.000 1.137 377 R CA 1.972 58.026 56.100 -0.075 0.000 0.951 377 R CB -0.888 29.346 30.300 -0.109 0.000 0.851 377 R HN 0.551 nan 8.270 nan 0.000 0.434 378 G N 0.268 109.073 108.800 0.009 0.000 2.469 378 G HA2 -0.324 4.857 3.960 2.035 0.000 0.219 378 G HA3 -0.324 4.857 3.960 2.035 0.000 0.219 378 G C 1.248 176.201 174.900 0.088 0.000 1.150 378 G CA 0.775 45.898 45.100 0.038 0.000 0.763 378 G HN 0.426 nan 8.290 nan 0.000 0.561 379 F N 0.607 120.533 119.950 -0.040 0.000 2.163 379 F HA 0.110 5.865 4.527 2.046 0.000 0.297 379 F C 2.248 178.035 175.800 -0.022 0.000 1.094 379 F CA 0.637 58.620 58.000 -0.028 0.000 1.290 379 F CB -0.222 38.757 39.000 -0.034 0.000 1.017 379 F HN 0.021 nan 8.300 nan 0.000 0.483 380 L N 0.362 121.553 121.223 -0.054 0.000 2.275 380 L HA -0.159 5.401 4.340 2.035 0.000 0.215 380 L C 1.700 178.523 176.870 -0.078 0.000 1.119 380 L CA 1.484 56.246 54.840 -0.129 0.000 0.790 380 L CB -1.141 40.905 42.059 -0.022 0.000 0.919 380 L HN 0.084 nan 8.230 nan 0.000 0.443 381 D N -1.512 118.859 120.400 -0.049 0.000 2.289 381 D HA -0.030 5.831 4.640 2.035 0.000 0.207 381 D C 1.239 177.502 176.300 -0.061 0.000 0.966 381 D CA 0.195 54.176 54.000 -0.031 0.000 0.868 381 D CB 0.108 40.898 40.800 -0.015 0.000 0.943 381 D HN 0.373 nan 8.370 nan 0.000 0.514 382 Q N 0.000 119.740 119.800 -0.100 0.000 2.315 382 Q HA 0.000 5.561 4.340 2.035 0.000 0.214 382 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 382 Q CB 0.000 28.664 28.738 -0.123 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481